-
1
-
-
84859219460
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.125134
-
Aberg, D., B. Sadigh, and P. Erhart, 2012, Phys. Rev. B 85, 125134. PRBMDO 1098-0121 10.1103/PhysRevB.85.125134
-
(2012)
Phys. Rev. B
, vol.85
, pp. 125134
-
-
Aberg, D.1
Sadigh, B.2
Erhart, P.3
-
2
-
-
33846655399
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.75.085201
-
Abu-Farsakh, H., and A. Qteish, 2007, Phys. Rev. B PRBMDO 1098-0121 75, 085201. 10.1103/PhysRevB.75.085201
-
(2007)
Phys. Rev. B
, vol.75
, pp. 085201
-
-
Abu-Farsakh, H.1
Qteish, A.2
-
3
-
-
1442328838
-
-
FDISE6 1359-6640 10.1039/b300319c
-
Aguado, A., L. Bernasconi, S. Jahn, and P.A. Madden, 2003, Faraday Discuss. 124, 171. FDISE6 1359-6640 10.1039/b300319c
-
(2003)
Faraday Discuss.
, vol.124
, pp. 171
-
-
Aguado, A.1
Bernasconi, L.2
Jahn, S.3
Madden, P.A.4
-
4
-
-
0037397656
-
-
JCPSA6 0021-9606 10.1063/1.1556074
-
Aguado, A., L. Bernasconi, and P.A. Madden, 2003, J. Chem. Phys. 118, 5704. JCPSA6 0021-9606 10.1063/1.1556074
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 5704
-
-
Aguado, A.1
Bernasconi, L.2
Madden, P.A.3
-
5
-
-
0000426945
-
-
JPCBFK 1520-6106 10.1021/jp9901038
-
Alber, F., G. Folkers, and P. Carloni, 1999, J. Phys. Chem. B 103, 6121. JPCBFK 1520-6106 10.1021/jp9901038
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 6121
-
-
Alber, F.1
Folkers, G.2
Carloni, P.3
-
6
-
-
3042772951
-
-
JCOMEL 0953-8984 10.1088/0953-8984/16/25/L01
-
Alfè, D., and M.J. Gillan, 2004, J. Phys. Condens. Matter JCOMEL 0953-8984 16, L305. 10.1088/0953-8984/16/25/L01
-
(2004)
J. Phys. Condens. Matter
, vol.16
, pp. 305
-
-
Alfè, D.1
Gillan, M.J.2
-
7
-
-
41349119783
-
Wannier functions analysis of the nonlinear Schrödinger equation with a periodic potential
-
DOI 10.1103/PhysRevE.66.046608, 046608
-
Alfimov, G.L., P.G. Kevrekidis, V.V. Konotop, and M. Salerno, 2002, Phys. Rev. E PLEEE8 1063-651X 66, 046608. 10.1103/PhysRevE.66.046608 (Pubitemid 40606318)
-
(2002)
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
, vol.66
, Issue.4
-
-
Alfimov, G.L.1
Kevrekidis, P.G.2
Konotop, V.V.3
Salerno, M.4
-
8
-
-
43949097919
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.205112
-
Amadon, B., F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, and A.I. Lichtenstein, 2008, Phys. Rev. B PRBMDO 1098-0121 77, 205112. 10.1103/PhysRevB.77.205112
-
(2008)
Phys. Rev. B
, vol.77
, pp. 205112
-
-
Amadon, B.1
Lechermann, F.2
Georges, A.3
Jollet, F.4
Wehling, T.O.5
Lichtenstein, A.I.6
-
9
-
-
84857737857
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.073101
-
Ambrosetti, A., and P.L. Silvestrelli, 2012, Phys. Rev. B PRBMDO 1098-0121 85, 073101. 10.1103/PhysRevB.85.073101
-
(2012)
Phys. Rev. B
, vol.85
, pp. 073101
-
-
Ambrosetti, A.1
Silvestrelli, P.L.2
-
10
-
-
0001231568
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.58.4882
-
Anantram, M.P., and T.R. Govindan, 1998, Phys. Rev. B PRBMDO 0163-1829 58, 4882. 10.1103/PhysRevB.58.4882
-
(1998)
Phys. Rev. B
, vol.58
, pp. 4882
-
-
Anantram, M.P.1
Govindan, T.R.2
-
11
-
-
0034670864
-
Muffin-tin orbitals of arbitrary order
-
DOI 10.1103/PhysRevB.62.R16219, R16219
-
Andersen, O.K., and T. Saha-Dasgupta, 2000, Phys. Rev. B PRBMDO 0163-1829 62, R16219. 10.1103/PhysRevB.62.R16219 (Pubitemid 32372694)
-
(2000)
Physical Review B - Condensed Matter and Materials Physics
, vol.62
, Issue.24
-
-
Andersen, O.K.1
Saha-Dasgupta, T.2
-
12
-
-
11944274056
-
-
SCIEAS 0036-8075 10.1126/science.269.5221.198
-
Anderson, M.H., J.R. Ensher, M.R. Matthews, C.E. Wieman, and E.A. Cornell, 1995, Science 269, 198. SCIEAS 0036-8075 10.1126/science.269.5221.198
-
(1995)
Science
, vol.269
, pp. 198
-
-
Anderson, M.H.1
Ensher, J.R.2
Matthews, M.R.3
Wieman, C.E.4
Cornell, E.A.5
-
13
-
-
2842617037
-
-
PHRVAO 0031-899X 10.1103/PhysRev.124.41
-
Anderson, P.W., 1961, Phys. Rev. 124, 41. PHRVAO 0031-899X 10.1103/PhysRev.124.41
-
(1961)
Phys. Rev.
, vol.124
, pp. 41
-
-
Anderson, P.W.1
-
14
-
-
0004632879
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.21.13
-
Anderson, P.W., 1968, Phys. Rev. Lett. 21, 13. PRLTAO 0031-9007 10.1103/PhysRevLett.21.13
-
(1968)
Phys. Rev. Lett.
, vol.21
, pp. 13
-
-
Anderson, P.W.1
-
15
-
-
5844302556
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.76.102
-
Andersson, Y., D.C. Langreth, and B.I. Lundqvist, 1996, Phys. Rev. Lett. 76, 102. PRLTAO 0031-9007 10.1103/PhysRevLett.76.102
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 102
-
-
Andersson, Y.1
Langreth, D.C.2
Lundqvist, B.I.3
-
16
-
-
80155137255
-
-
JCPSA6 0021-9606 10.1063/1.3647912
-
Andrinopoulos, L., N.D.M. Hine, and A.A. Mostofi, 2011, J. Chem. Phys. 135, 154105. JCPSA6 0021-9606 10.1063/1.3647912
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 154105
-
-
Andrinopoulos, L.1
Hine, N.D.M.2
Mostofi, A.A.3
-
17
-
-
33947619102
-
Orbital density functional as a means to restore the discontinuities in the total-energy derivative and the exchange-correlation potential
-
DOI 10.1088/0953-8984/19/10/106206, PII S095389840736846X
-
Anisimov, V.I., A.V. Kozhevnikov, M.A. Korotin, A.V. Lukoyanov, and D.A. Khafizullin, 2007, J. Phys. Condens. Matter JCOMEL 0953-8984 19, 106206. 10.1088/0953-8984/19/10/106206 (Pubitemid 46485358)
-
(2007)
Journal of Physics Condensed Matter
, vol.19
, Issue.10
, pp. 106206
-
-
Anisimov, V.I.1
Kozhevnikov, A.V.2
Korotin, M.A.3
Lukoyanov, A.V.4
Khafizullin, D.A.5
-
18
-
-
0001075886
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.48.16929
-
Anisimov, V.I., I.V. Solovyev, M.A. Korotin, M.T. Czyzyk, and G.A. Sawatzky, 1993, Phys. Rev. B PRBMDO 0163-1829 48, 16929. 10.1103/PhysRevB.48. 16929
-
(1993)
Phys. Rev. B
, vol.48
, pp. 16929
-
-
Anisimov, V.I.1
Solovyev, I.V.2
Korotin, M.A.3
Czyzyk, M.T.4
Sawatzky, G.A.5
-
19
-
-
0001437693
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.44.943
-
Anisimov, V.I., J. Zaanen, and O.K. Andersen, 1991, Phys. Rev. B PRBMDO 0163-1829 44, 943. 10.1103/PhysRevB.44.943
-
(1991)
Phys. Rev. B
, vol.44
, pp. 943
-
-
Anisimov, V.I.1
Zaanen, J.2
Andersen, O.K.3
-
20
-
-
20044378383
-
Full orbital calculation scheme for materials with strongly correlated electrons
-
DOI 10.1103/PhysRevB.71.125119, 125119
-
Anisimov, V.I., 2005, Phys. Rev. B PRBMDO 1098-0121 71, 125119. 10.1103/PhysRevB.71.125119 (Pubitemid 40771086)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.12
, pp. 1-16
-
-
Anisimov, V.I.1
Kondakov, D.E.2
Kozhevnikov, A.V.3
Nekrasov, I.A.4
Pchelkina, Z.V.5
Allen, J.W.6
Mo, S.-K.7
Kim, H.-D.8
Metcalf, P.9
Suga, S.10
Sekiyama, A.11
Keller, G.12
Leonov, I.13
Ren, X.14
Vollhardt, D.15
-
21
-
-
33744599281
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.43.5770
-
Artacho, E., and L. Miláns del Bosch, 1991, Phys. Rev. A 43, 5770. PLRAAN 1050-2947 10.1103/PhysRevA.43.5770
-
(1991)
Phys. Rev. A
, vol.43
, pp. 5770
-
-
Artacho, E.1
Miláns Del Bosch, L.2
-
22
-
-
1542388160
-
-
RPPHAG 0034-4885 10.1088/0034-4885/61/3/002
-
Aryasetiawan, F., and O. Gunnarsson, 1998, Rep. Prog. Phys. 61, 237. RPPHAG 0034-4885 10.1088/0034-4885/61/3/002
-
(1998)
Rep. Prog. Phys.
, vol.61
, pp. 237
-
-
Aryasetiawan, F.1
Gunnarsson, O.2
-
23
-
-
12344253719
-
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
-
DOI 10.1103/PhysRevB.70.195104, 195104
-
Aryasetiawan, F., M. Imada, A. Georges, G. Kotliar, S. Biermann, and A.I. Lichtenstein, 2004, Phys. Rev. B PRBMDO 1098-0121 70, 195104. 10.1103/PhysRevB.70.195104 (Pubitemid 40139485)
-
(2004)
Physical Review B - Condensed Matter and Materials Physics
, vol.70
, Issue.19
, pp. 1-8
-
-
Aryasetiawan, F.1
Imada, M.2
Georges, A.3
Kotliar, G.4
Biermann, S.5
Lichtenstein, A.I.6
-
24
-
-
0003470014
-
-
Saunders, Philadelphia, PA).
-
Ashcroft, N.W., and N.D. Mermin, 1976, Solid State Physics (Saunders, Philadelphia, PA).
-
(1976)
Solid State Physics
-
-
Ashcroft, N.W.1
Mermin, N.D.2
-
25
-
-
0345401784
-
-
CHREAY 0009-2665 10.1021/cr00005a013
-
Bader, R.F.W., 1991, Chem. Rev. 91, 893. CHREAY 0009-2665 10.1021/cr00005a013
-
(1991)
Chem. Rev.
, vol.91
, pp. 893
-
-
Bader, R.F.W.1
-
26
-
-
0036902667
-
-
JCPSA6 0021-9606 10.1063/1.1517039
-
Bako, I., J. Hutter, and G. Palinkas, 2002, J. Chem. Phys. 117, 9838. JCPSA6 0021-9606 10.1063/1.1517039
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 9838
-
-
Bako, I.1
Hutter, J.2
Palinkas, G.3
-
27
-
-
0035883560
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.64.125102
-
Baranek, P., C.M. Zicovich-Wilson, C. Roetti, R. Orlando, and R. Dovesi, 2001, Phys. Rev. B PRBMDO 0163-1829 64, 125102. 10.1103/PhysRevB.64.125102
-
(2001)
Phys. Rev. B
, vol.64
, pp. 125102
-
-
Baranek, P.1
Zicovich-Wilson, C.M.2
Roetti, C.3
Orlando, R.4
Dovesi, R.5
-
28
-
-
0035535380
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.73.515
-
Baroni, S., S. de Gironcoli, A.D. Corso, and P. Gianozzi, 2001, Rev. Mod. Phys. 73, 515. RMPHAT 0034-6861 10.1103/RevModPhys.73.515
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 515
-
-
Baroni, S.1
De Gironcoli, S.2
Corso, A.D.3
Gianozzi, P.4
-
29
-
-
84956123907
-
-
EULEEJ 0295-5075 10.1209/0295-5075/17/6/012
-
Baroni, S., and P. Giannozzi, 1992, Europhys. Lett. 17, 547. EULEEJ 0295-5075 10.1209/0295-5075/17/6/012
-
(1992)
Europhys. Lett.
, vol.17
, pp. 547
-
-
Baroni, S.1
Giannozzi, P.2
-
30
-
-
36549100412
-
-
JCPSA6 0021-9606 10.1063/1.458517
-
Becke, A., and K. Edgecombe, 1990, J. Chem. Phys. 92, 5397. JCPSA6 0021-9606 10.1063/1.458517
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 5397
-
-
Becke, A.1
Edgecombe, K.2
-
31
-
-
34250817103
-
-
JCPSA6 0021-9606 10.1063/1.464304
-
Becke, A.D., 1993, J. Chem. Phys. 98, 1372. JCPSA6 0021-9606 10.1063/1.464304
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
32
-
-
37649027213
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.87.226401
-
Benoit, D.M., D. Sebastiani, and M. Parrinello, 2001, Phys. Rev. Lett. 87, 226401. PRLTAO 0031-9007 10.1103/PhysRevLett.87.226401
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 226401
-
-
Benoit, D.M.1
Sebastiani, D.2
Parrinello, M.3
-
33
-
-
0001587957
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.61.10040
-
Berghold, G., C.J. Mundy, A.H. Romero, J. Hutter, and M. Parrinello, 2000, Phys. Rev. B PRBMDO 0163-1829 61, 10040. 10.1103/PhysRevB.61.10040
-
(2000)
Phys. Rev. B
, vol.61
, pp. 10040
-
-
Berghold, G.1
Mundy, C.J.2
Romero, A.H.3
Hutter, J.4
Parrinello, M.5
-
34
-
-
79951796528
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.106.077005
-
Berlijn, T., D. Volja, and W. Ku, 2011, Phys. Rev. Lett. 106, 077005. PRLTAO 0031-9007 10.1103/PhysRevLett.106.077005
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 077005
-
-
Berlijn, T.1
Volja, D.2
Ku, W.3
-
35
-
-
11044233420
-
+ aqua ions
-
DOI 10.1063/1.1818676, 15
-
Bernasconi, L., J. Blumberger, M. Sprik, and R. Vuilleumier, 2004, J. Chem. Phys. 121, 11885. JCPSA6 0021-9606 10.1063/1.1818676 (Pubitemid 40044287)
-
(2004)
Journal of Chemical Physics
, vol.121
, Issue.23
, pp. 11885-11899
-
-
Bernasconi, L.1
Blumberger, J.2
Sprik, M.3
Vuilleumier, R.4
-
36
-
-
0035796603
-
Optimally localized Wannier functions within the Vanderbilt ultrasoft pseudo-potential formalism
-
DOI 10.1016/S0166-1280(01)00378-5, PII S0166128001003785
-
Bernasconi, L., and P.A. Madden, 2001, J. Mol. Struct., Theochem THEODJ 0166-1280 544, 49. 10.1016/S0166-1280(01)00378-5 (Pubitemid 32652659)
-
(2001)
Journal of Molecular Structure: THEOCHEM
, vol.544
, pp. 49-60
-
-
Bernasconi, L.1
Madden, P.A.2
-
37
-
-
0344803946
-
3: An examination of the electronic structure
-
DOI 10.1039/b107715e, 1
-
Bernasconi, L., P.A. Madden, and M. Wilson, 2002, Phys. Chem. Comm. PHCCFX 1460-2733 5, 1. 10.1039/b107715e (Pubitemid 40464595)
-
(2002)
PhysChemComm
, vol.5
-
-
Bernasconi, L.1
Madden, P.A.2
Wilson, M.3
-
38
-
-
3543126935
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.81.1235
-
Bernasconi, M., P.L. Silvestrelli, and M. Parrinello, 1998, Phys. Rev. Lett. 81, 1235. PRLTAO 0031-9007 10.1103/PhysRevLett.81.1235
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 1235
-
-
Bernasconi, M.1
Silvestrelli, P.L.2
Parrinello, M.3
-
39
-
-
15744371485
-
Geometric phases and Wannier functions of Bloch electrons in one dimension
-
DOI 10.1103/PhysRevB.71.045106, 045106
-
Bhattacharjee, J., and U.V. Waghmare, 2005, Phys. Rev. B PRBMDO 1098-0121 71, 045106. 10.1103/PhysRevB.71.045106 (Pubitemid 40418059)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.4
, pp. 1-5
-
-
Bhattacharjee, J.1
Waghmare, U.V.2
-
41
-
-
0000209660
-
-
JCPSA6 0021-9606 10.1063/1.480018
-
Billas, I.M.L., C. Massobrio, M. Boero, M. Parrinello, W. Branz, F. Tast, N. Malinowski, M. Heinebrodt, and T.P. Martin, 1999, J. Chem. Phys. 111, 6787. JCPSA6 0021-9606 10.1063/1.480018
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 6787
-
-
Billas, I.M.L.1
Massobrio, C.2
Boero, M.3
Parrinello, M.4
Branz, W.5
Tast, F.6
Malinowski, N.7
Heinebrodt, M.8
Martin, T.P.9
-
42
-
-
47749140681
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.80.885
-
Bloch, I., J. Dalibard, and W. Zwerger, 2008, Rev. Mod. Phys. 80, 885. RMPHAT 0034-6861 10.1103/RevModPhys.80.885
-
(2008)
Rev. Mod. Phys.
, vol.80
, pp. 885
-
-
Bloch, I.1
Dalibard, J.2
Zwerger, W.3
-
43
-
-
77956944547
-
-
SSPHAE 0081-1947 10.1016/S0081-1947(08)60459-2
-
Blount, E.I., 1962, Solid State Phys. 13, 305. SSPHAE 0081-1947 10.1016/S0081-1947(08)60459-2
-
(1962)
Solid State Phys.
, vol.13
, pp. 305
-
-
Blount, E.I.1
-
44
-
-
1642276658
-
Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction
-
DOI 10.1021/ja0390754
-
Blumberger, J., L. Bernasconi, I. Tavernelli, R. Vuilleumier, and M. Sprik, 2004, J. Am. Chem. Soc. 126, 3928. JACSAT 0002-7863 10.1021/ja0390754 (Pubitemid 38391885)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.12
, pp. 3928-3938
-
-
Blumberger, J.1
Bernasconi, L.2
Tavernelli, I.3
Vuilleumier, R.4
Sprik, M.5
-
45
-
-
38049101172
-
-
JPCAFH 1089-5639 10.1021/jp074356+
-
Boero, M., 2007, J. Phys. Chem. A 111, 12248. JPCAFH 1089-5639 10.1021/jp074356+
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 12248
-
-
Boero, M.1
-
46
-
-
0033716874
-
-
JCPSA6 0021-9606 10.1063/1.481571
-
Boero, M., Y. Morikawa, K. Terakura, and M. Ozeki, 2000, J. Chem. Phys. 112, 9549. JCPSA6 0021-9606 10.1063/1.481571
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 9549
-
-
Boero, M.1
Morikawa, Y.2
Terakura, K.3
Ozeki, M.4
-
47
-
-
0034716312
-
First principles study of propene polymerization in Ziegler-Natta heterogeneous catalysis
-
DOI 10.1021/ja990913x
-
Boero, M., M. Parrinello, S. Huffer, and H. Weiss, 2000, J. Am. Chem. Soc. 122, 501. JACSAT 0002-7863 10.1021/ja990913x (Pubitemid 30075486)
-
(2000)
Journal of the American Chemical Society
, vol.122
, Issue.3
, pp. 501-509
-
-
Boero, M.1
Parrinello, M.2
Huffer, S.3
Weiss, H.4
-
48
-
-
0038115241
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.90.226403
-
Boero, M., M. Parrinello, K. Terakura, T. Ikeshoji, and C.C. Liew, 2003, Phys. Rev. Lett. 90, 226403. PRLTAO 0031-9007 10.1103/PhysRevLett.90.226403
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 226403
-
-
Boero, M.1
Parrinello, M.2
Terakura, K.3
Ikeshoji, T.4
Liew, C.C.5
-
49
-
-
0034337302
-
-
PTPSEP 0375-9687 10.1143/PTPS.138.259
-
Boero, M., K. Terakura, T. Ikeshoji, C.C. Liew, and M. Parrinello, 2000 a, Prog. Theor. Phys. Suppl. PTPSEP 0375-9687 138, 259. 10.1143/PTPS.138.259
-
(2000)
Prog. Theor. Phys. Suppl.
, vol.138
, pp. 259
-
-
Boero, M.1
Terakura, K.2
Ikeshoji, T.3
Liew, C.C.4
Parrinello, M.5
-
50
-
-
0034301178
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.85.3245
-
Boero, M., K. Terakura, T. Ikeshoji, C.C. Liew, and M. Parrinello, 2000 b, Phys. Rev. Lett. 85, 3245. PRLTAO 0031-9007 10.1103/PhysRevLett.85.3245
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 3245
-
-
Boero, M.1
Terakura, K.2
Ikeshoji, T.3
Liew, C.C.4
Parrinello, M.5
-
51
-
-
0035424057
-
Water at supercritical conditions: A first principles study
-
DOI 10.1063/1.1379767
-
Boero, M., K. Terakura, T. Ikeshoji, C.C. Liew, and M. Parrinello, 2001, J. Chem. Phys. 115, 2219. JCPSA6 0021-9606 10.1063/1.1379767 (Pubitemid 32742781)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.5
, pp. 2219-2227
-
-
Boero, M.1
Terakura, K.2
Ikeshoji, T.3
Liew, C.C.4
Parrinello, M.5
-
52
-
-
44949179725
-
Oxygen-mediated electron transport through hybrid silicon-organic interfaces
-
DOI 10.1088/0957-4484/19/28/285201, PII S0957448408761889
-
Bonferroni, B., A. Ferretti, A. Calzolari, A. Ruini, M.J. Caldas, and E. Molinari, 2008, Nanotechnology NNOTER 0957-4484 19, 285201. 10.1088/0957-4484/ 19/28/285201 (Pubitemid 351813743)
-
(2008)
Nanotechnology
, vol.19
, Issue.28
, pp. 285201
-
-
Bonferroni, B.1
Ferretti, A.2
Calzolari, A.3
Ruini, A.4
Caldas, M.J.5
Molinari, E.6
-
53
-
-
84857623314
-
-
RPPHAG 0034-4885 10.1088/0034-4885/75/3/036503
-
Bowler, D.R., and T. Miyazaki, 2012, Rep. Prog. Phys. 75, 036503. RPPHAG 0034-4885 10.1088/0034-4885/75/3/036503
-
(2012)
Rep. Prog. Phys.
, vol.75
, pp. 036503
-
-
Bowler, D.R.1
Miyazaki, T.2
-
54
-
-
0001553106
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.52.16317
-
Boykin, T.B., 1995, Phys. Rev. B PRBMDO 0163-1829 52, 16317. 10.1103/PhysRevB.52.16317
-
(1995)
Phys. Rev. B
, vol.52
, pp. 16317
-
-
Boykin, T.B.1
-
55
-
-
36149005549
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.32.296
-
Boys, S.F., 1960, Rev. Mod. Phys. 32, 296. RMPHAT 0034-6861 10.1103/RevModPhys.32.296
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 296
-
-
Boys, S.F.1
-
56
-
-
0002999684
-
-
edited by P.-O. Löwdin (Academic Press, New York)
-
Boys, S.F., 1966, in Quantum Theory of Atoms, Molecules, and the Solid State, edited by, P.-O. Löwdin, (Academic Press, New York), p. 253.
-
(1966)
Quantum Theory of Atoms, Molecules, and the Solid State
, pp. 253
-
-
Boys, S.F.1
-
57
-
-
4243132347
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.75.1687
-
Bradley, C.C., C.A. Sackett, J.J. Tollett, and R.G. Hulet, 1995, Phys. Rev. Lett. 75, 1687. PRLTAO 0031-9007 10.1103/PhysRevLett.75.1687
-
(1995)
Phys. Rev. Lett.
, vol.75
, pp. 1687
-
-
Bradley, C.C.1
Sackett, C.A.2
Tollett, J.J.3
Hulet, R.G.4
-
58
-
-
0037091644
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.65.165401
-
Brandbyge, M., J.L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, 2002, Phys. Rev. B PRBMDO 0163-1829 65, 165401. 10.1103/PhysRevB.65.165401
-
(2002)
Phys. Rev. B
, vol.65
, pp. 165401
-
-
Brandbyge, M.1
Mozos, J.L.2
Ordejón, P.3
Taylor, J.4
Stokbro, K.5
-
59
-
-
33846500082
-
Exponential localization of Wannier functions in insulators
-
DOI 10.1103/PhysRevLett.98.046402
-
Brouder, C., G. Panati, M. Calandra, C. Mourougane, and N. Marzari, 2007, Phys. Rev. Lett. 98, 046402. PRLTAO 0031-9007 10.1103/PhysRevLett.98.046402 (Pubitemid 46168674)
-
(2007)
Physical Review Letters
, vol.98
, Issue.4
, pp. 046402
-
-
Brouder, C.1
Panati, G.2
Calandra, M.3
Mourougane, C.4
Marzari, N.5
-
60
-
-
33847088413
-
-
JACSAT 0002-7863 10.1021/ja00463a001
-
Brown, L.D., D.A. Kleier, and W.N. Lipscomb, 1977, J. Am. Chem. Soc. 99, 6787. JACSAT 0002-7863 10.1021/ja00463a001
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 6787
-
-
Brown, L.D.1
Kleier, D.A.2
Lipscomb, W.N.3
-
61
-
-
52349104780
-
-
JPCBFK 1520-6106 10.1021/jp804694u
-
Bucher, D., and S. Kuyucak, 2008, J. Phys. Chem. B 112, 10786. JPCBFK 1520-6106 10.1021/jp804694u
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 10786
-
-
Bucher, D.1
Kuyucak, S.2
-
62
-
-
0035894362
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.64.245423
-
Buongiorno Nardelli, M., J.-L. Fattebert, and J. Bernholc, 2001, Phys. Rev. B PRBMDO 0163-1829 64, 245423. 10.1103/PhysRevB.64.245423
-
(2001)
Phys. Rev. B
, vol.64
, pp. 245423
-
-
Buongiorno Nardelli, M.1
Fattebert, J.-L.2
Bernholc, J.3
-
63
-
-
0043065596
-
-
JCOMEL 0953-8984 10.1088/0953-8984/15/30/201
-
Busch, K., S.F. Mingaleev, A. Garcia-Martin, M. Schillinger, and D. Hermann, 2003, J. Phys. Condens. Matter JCOMEL 0953-8984 15, R1233. 10.1088/0953-8984/15/30/201
-
(2003)
J. Phys. Condens. Matter
, vol.15
, pp. 1233
-
-
Busch, K.1
Mingaleev, S.F.2
Garcia-Martin, A.3
Schillinger, M.4
Hermann, D.5
-
64
-
-
29744455780
-
Ab initio Green's function formalism for band structures
-
DOI 10.1103/PhysRevB.72.195107, 195107
-
Buth, C., U. Birkenheuer, M. Albrecht, and P. Fulde, 2005, Phys. Rev. B PRBMDO 1098-0121 72, 195107. 10.1103/PhysRevB.72.195107 (Pubitemid 43029472)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.72
, Issue.19
, pp. 1-18
-
-
Buth, C.1
Birkenheuer, U.2
Albrecht, M.3
Fulde, P.4
-
65
-
-
78149347688
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.165111
-
Calandra, M., G. Profeta, and F. Mauri, 2010, Phys. Rev. B PRBMDO 1098-0121 82, 165111. 10.1103/PhysRevB.82.165111
-
(2010)
Phys. Rev. B
, vol.82
, pp. 165111
-
-
Calandra, M.1
Profeta, G.2
Mauri, F.3
-
66
-
-
34748840211
-
Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices
-
DOI 10.1088/0957-4484/18/42/424013, PII S0957448407475717
-
Calzolari, A., A. Ferretti, and M.B. Nardelli, 2007, Nanotechnology NNOTER 0957-4484 18, 424013. 10.1088/0957-4484/18/42/424013 (Pubitemid 47479606)
-
(2007)
Nanotechnology
, vol.18
, Issue.42
, pp. 424013
-
-
Calzolari, A.1
Ferretti, A.2
Nardelli, M.B.3
-
67
-
-
1442263798
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.69.035108
-
Calzolari, A., N. Marzari, I. Souza, and M.B. Nardelli, 2004, Phys. Rev. B PRBMDO 0163-1829 69, 035108. 10.1103/PhysRevB.69.035108
-
(2004)
Phys. Rev. B
, vol.69
, pp. 035108
-
-
Calzolari, A.1
Marzari, N.2
Souza, I.3
Nardelli, M.B.4
-
68
-
-
2342446154
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.69.121101
-
Cangiani, G., A. Baldereschi, M. Posternak, and H. Krakauer, 2004, Phys. Rev. B PRBMDO 0163-1829 69, 121101. 10.1103/PhysRevB.69.121101
-
(2004)
Phys. Rev. B
, vol.69
, pp. 121101
-
-
Cangiani, G.1
Baldereschi, A.2
Posternak, M.3
Krakauer, H.4
-
69
-
-
72849118063
-
-
NALEFD 1530-6984 10.1021/nl901557x
-
Cantele, G., Y.-S. Lee, D. Ninno, and N. Marzari, 2009, Nano Lett. 9, 3425. NALEFD 1530-6984 10.1021/nl901557x
-
(2009)
Nano Lett.
, vol.9
, pp. 3425
-
-
Cantele, G.1
Lee, Y.-S.2
Ninno, D.3
Marzari, N.4
-
70
-
-
45749121932
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.220506
-
Cao, C., P.J. Hirschfeld, and H.P. Cheng, 2008, Phys. Rev. B PRBMDO 1098-0121 77, 220506. 10.1103/PhysRevB.77.220506
-
(2008)
Phys. Rev. B
, vol.77
, pp. 220506
-
-
Cao, C.1
Hirschfeld, P.J.2
Cheng, H.P.3
-
71
-
-
4243606192
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
-
Car, R., and M. Parrinello, 1985, Phys. Rev. Lett. 55, 2471. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
73
-
-
77954821680
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.060409
-
Ceresoli, D., U. Gerstmann, A.P. Seitsonen, and F. Mauri, 2010, Phys. Rev. B PRBMDO 1098-0121 81, 060409. 10.1103/PhysRevB.81.060409
-
(2010)
Phys. Rev. B
, vol.81
, pp. 060409
-
-
Ceresoli, D.1
Gerstmann, U.2
Seitsonen, A.P.3
Mauri, F.4
-
74
-
-
77955484511
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.184424
-
Ceresoli, D., N. Marzari, M.G. Lopez, and T. Thonhauser, 2010, Phys. Rev. B PRBMDO 1098-0121 81, 184424. 10.1103/PhysRevB.81.184424
-
(2010)
Phys. Rev. B
, vol.81
, pp. 184424
-
-
Ceresoli, D.1
Marzari, N.2
Lopez, M.G.3
Thonhauser, T.4
-
75
-
-
33745942125
-
Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
-
DOI 10.1103/PhysRevB.74.024408
-
Ceresoli, D., T. Thonhauser, D. Vanderbilt, and R. Resta, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 024408. 10.1103/PhysRevB.74.024408 (Pubitemid 44061124)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.2
, pp. 024408
-
-
Ceresoli, D.1
Thonhauser, T.2
Vanderbilt, D.3
Resta, R.4
-
76
-
-
36749006104
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.76.205119
-
Chan, T.L., Y.X. Yao, C.Z. Wang, W.C. Lu, J. Li, X.F. Qian, S. Yip, and K.M. Ho, 2007, Phys. Rev. B PRBMDO 1098-0121 76, 205119. 10.1103/PhysRevB.76. 205119
-
(2007)
Phys. Rev. B
, vol.76
, pp. 205119
-
-
Chan, T.L.1
Yao, Y.X.2
Wang, C.Z.3
Lu, W.C.4
Li, J.5
Qian, X.F.6
Yip, S.7
Ho, K.M.8
-
77
-
-
45349091529
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.245114
-
Chen, W., M. Sharma, R. Resta, G. Galli, and R. Car, 2008, Phys. Rev. B PRBMDO 1098-0121 77, 245114. 10.1103/PhysRevB.77.245114
-
(2008)
Phys. Rev. B
, vol.77
, pp. 245114
-
-
Chen, W.1
Sharma, M.2
Resta, R.3
Galli, G.4
Car, R.5
-
78
-
-
0000669861
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.54.2600
-
Chico, L., L.X. Benedict, S.G. Louie, and M.L. Cohen, 1996, Phys. Rev. B PRBMDO 0163-1829 54, 2600. 10.1103/PhysRevB.54.2600
-
(1996)
Phys. Rev. B
, vol.54
, pp. 2600
-
-
Chico, L.1
Benedict, L.X.2
Louie, S.G.3
Cohen, M.L.4
-
79
-
-
0034258424
-
-
EPJDF6 1434-6060 10.1007/s100530070065
-
Chiofalo, M.L., M. Polini, and M.P. Tosi, 2000, Eur. Phys. J. D EPJDF6 1434-6060 11, 371. 10.1007/s100530070065
-
(2000)
Eur. Phys. J. D
, vol.11
, pp. 371
-
-
Chiofalo, M.L.1
Polini, M.2
Tosi, M.P.3
-
80
-
-
0040025722
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.56.7947
-
Cockayne, E., and K.M. Rabe, 1997, Phys. Rev. B PRBMDO 0163-1829 56, 7947. 10.1103/PhysRevB.56.7947
-
(1997)
Phys. Rev. B
, vol.56
, pp. 7947
-
-
Cockayne, E.1
Rabe, K.M.2
-
81
-
-
15444366598
-
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
-
DOI 10.1103/PhysRevB.71.035105, 035105
-
Cococcioni, M., and S. de Gironcoli, 2005, Phys. Rev. B PRBMDO 1098-0121 71, 035105. 10.1103/PhysRevB.71.035105 (Pubitemid 40396386)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.3
, pp. 1-16
-
-
Cococcioni, M.1
De Gironcoli, S.2
-
82
-
-
63649110853
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.107603
-
Coh, S., and D. Vanderbilt, 2009, Phys. Rev. Lett. 102, 107603. PRLTAO 0031-9007 10.1103/PhysRevLett.102.107603
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 107603
-
-
Coh, S.1
Vanderbilt, D.2
-
83
-
-
79960651944
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.085108
-
Coh, S., D. Vanderbilt, A. Malashevich, and I. Souza, 2011, Phys. Rev. B PRBMDO 1098-0121 83, 085108. 10.1103/PhysRevB.83.085108
-
(2011)
Phys. Rev. B
, vol.83
, pp. 085108
-
-
Coh, S.1
Vanderbilt, D.2
Malashevich, A.3
Souza, I.4
-
85
-
-
79961214921
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.84.035209
-
Corsetti, F., and A.A. Mostofi, 2011, Phys. Rev. B PRBMDO 1098-0121 84, 035209. 10.1103/PhysRevB.84.035209
-
(2011)
Phys. Rev. B
, vol.84
, pp. 035209
-
-
Corsetti, F.1
Mostofi, A.A.2
-
87
-
-
33845745926
-
-
CPCHFT 1439-4235 10.1002/cphc.200600561
-
Coudert, F.X., R. Vuilleumier, and A. Boutin, 2006, Chem. Phys. Chem. CPCHFT 1439-4235 7, 2464. 10.1002/cphc.200600561
-
(2006)
Chem. Phys. Chem.
, vol.7
, pp. 2464
-
-
Coudert, F.X.1
Vuilleumier, R.2
Boutin, A.3
-
88
-
-
84868293464
-
-
CPMD, 1990, http://www.cpmd.org, copyright IBM Corp 1990-2008, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
-
(1990)
-
-
-
89
-
-
77957698908
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.115121
-
Dabo, I., A. Ferretti, N. Poilvert, Y.L. Li, N. Marzari, and M. Cococcioni, 2010, Phys. Rev. B PRBMDO 1098-0121 82, 115121. 10.1103/PhysRevB.82. 115121
-
(2010)
Phys. Rev. B
, vol.82
, pp. 115121
-
-
Dabo, I.1
Ferretti, A.2
Poilvert, N.3
Li, Y.L.4
Marzari, N.5
Cococcioni, M.6
-
90
-
-
41549160716
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.115139
-
Dabo, I., B. Kozinsky, N.E. Singh-Miller, and N. Marzari, 2008, Phys. Rev. B PRBMDO 1098-0121 77, 115139. 10.1103/PhysRevB.77.115139
-
(2008)
Phys. Rev. B
, vol.77
, pp. 115139
-
-
Dabo, I.1
Kozinsky, B.2
Singh-Miller, N.E.3
Marzari, N.4
-
92
-
-
53349127810
-
-
JPCAFH 1089-5639 10.1021/jp077669d
-
D'Auria, R., I.F.W. Kuo, and D.J. Tobias, 2008, J. Phys. Chem. A 112, 4644. JPCAFH 1089-5639 10.1021/jp077669d
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 4644
-
-
D'Auria, R.1
Kuo, I.F.W.2
Tobias, D.J.3
-
93
-
-
35649021234
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.76.165122
-
d'Avezac, M., N. Marzari, and F. Mauri, 2007, Phys. Rev. B PRBMDO 1098-0121 76, 165122. 10.1103/PhysRevB.76.165122
-
(2007)
Phys. Rev. B
, vol.76
, pp. 165122
-
-
D'Avezac, M.1
Marzari, N.2
Mauri, F.3
-
94
-
-
4244115335
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.75.3969
-
Davis, K.B., M.O. Mewes, M.R. Andrews, N.J. Vandruten, D.S. Durfee, D.M. Kurn, and W. Ketterle, 1995, Phys. Rev. Lett. 75, 3969. PRLTAO 0031-9007 10.1103/PhysRevLett.75.3969
-
(1995)
Phys. Rev. Lett.
, vol.75
, pp. 3969
-
-
Davis, K.B.1
Mewes, M.O.2
Andrews, M.R.3
Vandruten, N.J.4
Durfee, D.S.5
Kurn, D.M.6
Ketterle, W.7
-
95
-
-
0001758902
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.54.13727
-
Dawson, I., P.D. Bristowe, M.-H. Lee, M.C. Payne, M.D. Segall, and J.A. White, 1996, Phys. Rev. B PRBMDO 0163-1829 54, 13727. 10.1103/PhysRevB.54.13727
-
(1996)
Phys. Rev. B
, vol.54
, pp. 13727
-
-
Dawson, I.1
Bristowe, P.D.2
Lee, M.-H.3
Payne, M.C.4
Segall, M.D.5
White, J.A.6
-
96
-
-
4243072904
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.53.2512
-
Dederichs, P.H., S. Blügel, R. Zeller, and H. Akai, 1984, Phys. Rev. Lett. 53, 2512. PRLTAO 0031-9007 10.1103/PhysRevLett.53.2512
-
(1984)
Phys. Rev. Lett.
, vol.53
, pp. 2512
-
-
Dederichs, P.H.1
Blügel, S.2
Zeller, R.3
Akai, H.4
-
97
-
-
2842529004
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.62.2853
-
de Gironcoli, S., S. Baroni, and R. Resta, 1989, Phys. Rev. Lett. 62, 2853. PRLTAO 0031-9007 10.1103/PhysRevLett.62.2853
-
(1989)
Phys. Rev. Lett.
, vol.62
, pp. 2853
-
-
De Gironcoli, S.1
Baroni, S.2
Resta, R.3
-
98
-
-
21244448803
-
Dipole moment of water molecules in narrow pores
-
DOI 10.1016/j.cpc.2005.03.010, PII S0010465505001074, Proceedings of the Europhysics Conference on Computational Physics 2004 CCP 2004
-
Dellago, C., and M.M. Naor, 2005, Comput. Phys. Commun. 169, 36. CPHCBZ 0010-4655 10.1016/j.cpc.2005.03.010 (Pubitemid 40890574)
-
(2005)
Computer Physics Communications
, vol.169
, Issue.1-3
, pp. 36-39
-
-
Dellago, C.1
Naor, M.M.2
-
99
-
-
5244365225
-
-
PHRVAO 0031-899X 10.1103/PhysRev.129.554
-
des Cloizeaux, J., 1963, Phys. Rev. 129, 554. PHRVAO 0031-899X 10.1103/PhysRev.129.554
-
(1963)
Phys. Rev.
, vol.129
, pp. 554
-
-
Des Cloizeaux, J.1
-
100
-
-
36149023156
-
-
PHRVAO 0031-899X 10.1103/PhysRev.135.A685
-
des Cloizeaux, J., 1964 a, Phys. Rev. 135, A685. PHRVAO 0031-899X 10.1103/PhysRev.135.A685
-
(1964)
Phys. Rev.
, vol.135
, pp. 685
-
-
Des Cloizeaux, J.1
-
101
-
-
36149024257
-
-
PHRVAO 0031-899X 10.1103/PhysRev.135.A698
-
des Cloizeaux, J., 1964 b, Phys. Rev. 135, A698. PHRVAO 0031-899X 10.1103/PhysRev.135.A698
-
(1964)
Phys. Rev.
, vol.135
, pp. 698
-
-
Des Cloizeaux, J.1
-
102
-
-
24944578233
-
-
Wiley, New York)
-
Dovesi, R., B. Civalleri, R. Orlando, C. Roetti, and V.R. Saunders, 2005, in Reviews in Computational Chemistry, Vol. 21 (Wiley, New York), p. 1.
-
(2005)
Reviews in Computational Chemistry
, vol.21
, pp. 1
-
-
Dovesi, R.1
Civalleri, B.2
Orlando, R.3
Roetti, C.4
Saunders, V.R.5
-
103
-
-
84972492468
-
-
DUMJAO 0012-7094 10.1215/S0012-7094-53-02023-7
-
Duffin, R.J., 1953, Duke Math. J. 20, 233. DUMJAO 0012-7094 10.1215/S0012-7094-53-02023-7
-
(1953)
Duke Math. J.
, vol.20
, pp. 233
-
-
Duffin, R.J.1
-
104
-
-
84972491732
-
-
DUMJAO 0012-7094 10.1215/S0012-7094-60-02756-3
-
Duffin, R.J., and D.H. Shaffer, 1960, Duke Math. J. 27, 581. DUMJAO 0012-7094 10.1215/S0012-7094-60-02756-3
-
(1960)
Duke Math. J.
, vol.27
, pp. 581
-
-
Duffin, R.J.1
Shaffer, D.H.2
-
105
-
-
33750033657
-
Hydrogen bonding and induced dipole moments in water: Predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics
-
DOI 10.1063/1.2355485
-
Dyer, P.J., and P.T. Cummings, 2006, J. Chem. Phys. 125, 144519. JCPSA6 0021-9606 10.1063/1.2355485 (Pubitemid 44570815)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.14
, pp. 144519
-
-
Dyer, P.J.1
Cummings, P.T.2
-
106
-
-
7544236830
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.35.457
-
Edmiston, C., and K. Ruedenberg, 1963, Rev. Mod. Phys. 35, 457. RMPHAT 0034-6861 10.1103/RevModPhys.35.457
-
(1963)
Rev. Mod. Phys.
, vol.35
, pp. 457
-
-
Edmiston, C.1
Ruedenberg, K.2
-
107
-
-
49149099080
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.78.045124
-
Eiguren, A., and C. Ambrosch-Draxl, 2008, Phys. Rev. B PRBMDO 1098-0121 78, 045124. 10.1103/PhysRevB.78.045124
-
(2008)
Phys. Rev. B
, vol.78
, pp. 045124
-
-
Eiguren, A.1
Ambrosch-Draxl, C.2
-
108
-
-
34250689173
-
-
ZEPYAA 0044-3328 10.1007/BF01341258
-
Eisenschitz, R., and F. London, 1930, Z. Phys. A 60, 491. ZEPYAA 0044-3328 10.1007/BF01341258
-
(1930)
Z. Phys. A
, vol.60
, pp. 491
-
-
Eisenschitz, R.1
London, F.2
-
109
-
-
77953748283
-
-
JCOMEL 0953-8984 10.1088/0953-8984/22/25/253202
-
Enkovaara, J., 2010, J. Phys. Condens. Matter JCOMEL 0953-8984 22, 253202. 10.1088/0953-8984/22/25/253202
-
(2010)
J. Phys. Condens. Matter
, vol.22
, pp. 253202
-
-
Enkovaara, J.1
-
110
-
-
84940492598
-
-
EULEEJ 0295-5075 10.1209/0295-5075/26/8/005
-
Ercolessi, F., and J.B. Adams, 1994, Europhys. Lett. 26, 583. EULEEJ 0295-5075 10.1209/0295-5075/26/8/005
-
(1994)
Europhys. Lett.
, vol.26
, pp. 583
-
-
Ercolessi, F.1
Adams, J.B.2
-
111
-
-
84855437881
-
-
CPHCBZ 0010-4655 10.1016/j.cpc.2011.11.003
-
Espejo, C., T. Rangel, Y. Pouillon, A.H. Romero, and X. Gonze, 2012, Comput. Phys. Commun. 183, 480. CPHCBZ 0010-4655 10.1016/j.cpc.2011.11.003
-
(2012)
Comput. Phys. Commun.
, vol.183
, pp. 480
-
-
Espejo, C.1
Rangel, T.2
Pouillon, Y.3
Romero, A.H.4
Gonze, X.5
-
112
-
-
65549133453
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.146805
-
Essin, A.M., J.E. Moore, and D. Vanderbilt, 2009, Phys. Rev. Lett. 102, 146805. PRLTAO 0031-9007 10.1103/PhysRevLett.102.146805
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 146805
-
-
Essin, A.M.1
Moore, J.E.2
Vanderbilt, D.3
-
113
-
-
77955765459
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.205104
-
Essin, A.M., A.M. Turner, J.E. Moore, and D. Vanderbilt, 2010, Phys. Rev. B PRBMDO 1098-0121 81, 205104. 10.1103/PhysRevB.81.205104
-
(2010)
Phys. Rev. B
, vol.81
, pp. 205104
-
-
Essin, A.M.1
Turner, A.M.2
Moore, J.E.3
Vanderbilt, D.4
-
114
-
-
0043198105
-
-
SSCOA4 0038-1098 10.1016/S0038-1098(03)00453-8
-
Evarestov, R.A., V.P. Smirnov, and D.E. Usvyat, 2003, Solid State Commun. 127, 423. SSCOA4 0038-1098 10.1016/S0038-1098(03)00453-8
-
(2003)
Solid State Commun.
, vol.127
, pp. 423
-
-
Evarestov, R.A.1
Smirnov, V.P.2
Usvyat, D.E.3
-
115
-
-
0346395927
-
-
IJQCB2 0020-7608 10.1002/qua.10645
-
Evarestov, R.A., V.P. Smirnov, and D.E. Usvyat, 2004, Int. J. Quantum Chem. 96, 95. IJQCB2 0020-7608 10.1002/qua.10645
-
(2004)
Int. J. Quantum Chem.
, vol.96
, pp. 95
-
-
Evarestov, R.A.1
Smirnov, V.P.2
Usvyat, D.E.3
-
116
-
-
15744369247
-
Taming multiple valency with density functionals: A case study of defective ceria
-
DOI 10.1103/PhysRevB.71.041102, 041102
-
Fabris, S., S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci, 2005, Phys. Rev. B PRBMDO 1098-0121 71, 041102. 10.1103/PhysRevB.71.041102 (Pubitemid 40418036)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.4
, pp. 1-4
-
-
Fabris, S.1
De Gironcoli, S.2
Baroni, S.3
Vicario, G.4
Balducci, G.5
-
117
-
-
0141865713
-
The anomalous Hall effect and magnetic monopoles in momentum space
-
DOI 10.1126/science.1089408
-
Fang, Z., N. Nagaosa, K. Takahashi, A. Asamitsu, R. Matthieu, T. Ogasawara, H. Yamada, M. Kawasaki, Y. Tokura, and K. Terakura, 2003, Science 302, 92. SCIEAS 0036-8075 10.1126/science.1089408 (Pubitemid 37210693)
-
(2003)
Science
, vol.302
, Issue.5642
, pp. 92-95
-
-
Fang, Z.1
Nagaosa, N.2
Takahashi, K.S.3
Asamitsu, A.4
Mathieu, R.5
Ogasawara, T.6
Yamada, H.7
Kawasaki, M.8
Tokura, Y.9
Terakura, K.10
-
118
-
-
33748325805
-
- ion in liquid methanol
-
DOI 10.1021/jp061230o
-
Faralli, C., M. Pagliai, G. Cardini, and V. Schettino, 2006, J. Phys. Chem. B 110, 14923. JPCBFK 1520-6106 10.1021/jp061230o (Pubitemid 44325070)
-
(2006)
Journal of Physical Chemistry B
, vol.110
, Issue.30
, pp. 14923-14928
-
-
Faralli, C.1
Pagliai, M.2
Cardini, G.3
Schettino, V.4
-
119
-
-
3843151847
-
-
edited by C.L. Bris, Vol. Handbook of Numerical Analysis (North-Holland, Amsterdam), p.
-
Fattebert, J.-L., and M. Buongiorno Nardelli, 2003, in Special Volume: Computational Chemistry, edited by, C.L. Bris, Vol. X of Handbook of Numerical Analysis (North-Holland, Amsterdam), p. 571.
-
(2003)
Special Volume: Computational Chemistry
, vol.10
, pp. 571
-
-
Fattebert, J.-L.1
Buongiorno Nardelli, M.2
-
120
-
-
0041410382
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.58.R7480
-
Fernandez, P., A. Dal Corso, and A. Baldereschi, 1998, Phys. Rev. B PRBMDO 0163-1829 58, R7480. 10.1103/PhysRevB.58.R7480
-
(1998)
Phys. Rev. B
, vol.58
, pp. 7480
-
-
Fernandez, P.1
Dal Corso, A.2
Baldereschi, A.3
-
121
-
-
0542423319
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.55.R1909
-
Fernandez, P., A. Dal Corso, F. Mauri, and A. Baldereschi, 1997, Phys. Rev. B PRBMDO 0163-1829 55, R1909. 10.1103/PhysRevB.55.R1909
-
(1997)
Phys. Rev. B
, vol.55
, pp. 1909
-
-
Fernandez, P.1
Dal Corso, A.2
Mauri, F.3
Baldereschi, A.4
-
122
-
-
84868296954
-
-
Ferretti, A., B. Bonferroni, A. Calzolari, and M.B. Nardelli, 2005, http://www.wannier-transport.org.
-
(2005)
-
-
Ferretti, A.1
Bonferroni, B.2
Calzolari, A.3
Nardelli, M.B.4
-
123
-
-
33947596429
-
Maximally localized Wannier functions constructed from projector-augmented waves or ultrasoft pseudopotentials
-
DOI 10.1088/0953-8984/19/3/036215, PII S0953898407303238
-
Ferretti, A., A. Calzolari, B. Bonferroni, and R. Di Felice, 2007, J. Phys. Condens. Matter JCOMEL 0953-8984 19, 036215. 10.1088/0953-8984/19/3/036215 (Pubitemid 46478593)
-
(2007)
Journal of Physics Condensed Matter
, vol.19
, Issue.3
, pp. 036215
-
-
Ferretti, A.1
Calzolari, A.2
Bonferroni, B.3
Di Felice, R.4
-
124
-
-
29744465650
-
First-principles theoretical description of electronic transport including electron-electron correlation
-
DOI 10.1103/PhysRevB.72.125114, 125114
-
Ferretti, A., A. Calzolari, R. Di Felice, and F. Manghi, 2005, Phys. Rev. B PRBMDO 1098-0121 72, 125114. 10.1103/PhysRevB.72.125114 (Pubitemid 43028898)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.72
, Issue.12
, pp. 1-13
-
-
Ferretti, A.1
Calzolari, A.2
Di Felice, R.3
Manghi, F.4
-
125
-
-
18044372635
-
First-principles theory of correlated transport through nanojunctions
-
DOI 10.1103/PhysRevLett.94.116802, 116802
-
Ferretti, A., A. Calzolari, R. Di Felice, F. Manghi, M.J. Caldas, M.B. Nardelli, and E. Molinari, 2005, Phys. Rev. Lett. 94, 116802. PRLTAO 0031-9007 10.1103/PhysRevLett.94.116802 (Pubitemid 40607131)
-
(2005)
Physical Review Letters
, vol.94
, Issue.11
, pp. 1-4
-
-
Ferretti, A.1
Calzolari, A.2
Di Felice, R.3
Manghi, F.4
Caldas, M.J.5
Nardelli, M.B.6
Molinari, E.7
-
126
-
-
33750489914
-
-
Dover Publications Inc., New York), Chap..
-
Fetter, A.L., and J.D. Walecka, 2003, Quantum Theory of Many-Particle Systems (Dover Publications Inc., New York), Chap..
-
(2003)
Quantum Theory of Many-Particle Systems
-
-
Fetter, A.L.1
Walecka, J.D.2
-
127
-
-
4243971222
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.23.6851
-
Fisher, D.S., and P.A. Lee, 1981, Phys. Rev. B PRBMDO 0163-1829 23, 6851. 10.1103/PhysRevB.23.6851
-
(1981)
Phys. Rev. B
, vol.23
, pp. 6851
-
-
Fisher, D.S.1
Lee, P.A.2
-
128
-
-
33645215486
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.40.546
-
Fisher, M.P.A., P.B. Weichman, G. Grinstein, and D.S. Fisher, 1989, Phys. Rev. B PRBMDO 0163-1829 40, 546. 10.1103/PhysRevB.40.546
-
(1989)
Phys. Rev. B
, vol.40
, pp. 546
-
-
Fisher, M.P.A.1
Weichman, P.B.2
Grinstein, G.3
Fisher, D.S.4
-
129
-
-
0037460313
-
-
JCOMEL 0953-8984 10.1088/0953-8984/15/2/316
-
Fitzhenry, P., M.M.M. Bilek, N.A. Marks, N.C. Cooper, and D.R. McKenzie, 2003, J. Phys. Condens. Matter JCOMEL 0953-8984 15, 165. 10.1088/0953-8984/15/2/ 316
-
(2003)
J. Phys. Condens. Matter
, vol.15
, pp. 165
-
-
Fitzhenry, P.1
Bilek, M.M.M.2
Marks, N.A.3
Cooper, N.C.4
McKenzie, D.R.5
-
131
-
-
0034919252
-
Wannier functions characterization of floating bonds in a-Si
-
DOI 10.1016/S0927-0256(00)00191-9, PII S0927025600001919
-
Fornari, M., N. Marzari, M. Peressi, and A. Baldereschi, 2001, Comput. Mater. Sci. 20, 337. CMMSEM 0927-0256 10.1016/S0927-0256(00)00191-9 (Pubitemid 32672790)
-
(2001)
Computational Materials Science
, vol.20
, Issue.3-4
, pp. 337-342
-
-
Fornari, M.1
Marzari, N.2
Peressi, M.3
Baldereschi, A.4
-
132
-
-
3042691933
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.32.300
-
Foster, J.M., and S.F. Boys, 1960 a, Rev. Mod. Phys. 32, 300. RMPHAT 0034-6861 10.1103/RevModPhys.32.300
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 300
-
-
Foster, J.M.1
Boys, S.F.2
-
133
-
-
24144487035
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.32.303
-
Foster, J.M., and S.F. Boys, 1960 b, Rev. Mod. Phys. 32, 303. RMPHAT 0034-6861 10.1103/RevModPhys.32.303
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 303
-
-
Foster, J.M.1
Boys, S.F.2
-
134
-
-
0035529353
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.73.33
-
Foulkes, W.M.C., L. Mitas, R.J. Needs, and G. Rajagopal, 2001, Rev. Mod. Phys. 73, 33. RMPHAT 0034-6861 10.1103/RevModPhys.73.33
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 33
-
-
Foulkes, W.M.C.1
Mitas, L.2
Needs, R.J.3
Rajagopal, G.4
-
135
-
-
84861164805
-
-
JCOMEL 0953-8984 10.1088/0953-8984/24/23/235602
-
Franchini, C., R. Kovacik, M. Marsman, S.S. Murthy, J. He, C. Ederer, and G. Kresse, 2012, J. Phys. Condens. Matter 24, 235602. JCOMEL 0953-8984 10.1088/0953-8984/24/23/235602
-
(2012)
J. Phys. Condens. Matter
, vol.24
, pp. 235602
-
-
Franchini, C.1
Kovacik, R.2
Marsman, M.3
Murthy, S.S.4
He, J.5
Ederer, C.6
Kresse, G.7
-
136
-
-
34347326120
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.75.205413
-
Frederiksen, T., M. Paulsson, M. Brandbyge, and A.-P. Jauho, 2007, Phys. Rev. B PRBMDO 1098-0121 75, 205413. 10.1103/PhysRevB.75.205413
-
(2007)
Phys. Rev. B
, vol.75
, pp. 205413
-
-
Frederiksen, T.1
Paulsson, M.2
Brandbyge, M.3
Jauho, A.-P.4
-
137
-
-
78649891010
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.105.246602
-
Freimuth, F., S. Blügel, and Y. Mokrousov, 2010, Phys. Rev. Lett. 105, 246602. PRLTAO 0031-9007 10.1103/PhysRevLett.105.246602
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 246602
-
-
Freimuth, F.1
Blügel, S.2
Mokrousov, Y.3
-
138
-
-
47949125756
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.78.035120
-
Freimuth, F., Y. Mokrousov, D. Wortmann, S. Heinze, and S. Blügel, 2008, Phys. Rev. B PRBMDO 1098-0121 78, 035120. 10.1103/PhysRevB.78.035120
-
(2008)
Phys. Rev. B
, vol.78
, pp. 035120
-
-
Freimuth, F.1
Mokrousov, Y.2
Wortmann, D.3
Heinze, S.4
Blügel, S.5
-
139
-
-
38849114002
-
Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: Application to small peptides
-
DOI 10.1080/00268970701724974, PII 788610583, A Special Issue in Honour of Professor Peter Pulay
-
Gaigeot, M.P., M. Martinez, and R. Vuilleumier, 2007, Mol. Phys. 105, 2857. MOPHAM 0026-8976 10.1080/00268970701724974 (Pubitemid 351194998)
-
(2007)
Molecular Physics
, vol.105
, Issue.19-22
, pp. 2857-2878
-
-
Gaigeot, M.-P.1
Martinez, M.2
Vuilleumier, R.3
-
140
-
-
0141994509
-
-
JPCBFK 1520-6106 10.1021/jp034788u
-
Gaigeot, M.P., and M. Sprik, 2003, J. Phys. Chem. B 107, 10344. JPCBFK 1520-6106 10.1021/jp034788u
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 10344
-
-
Gaigeot, M.P.1
Sprik, M.2
-
141
-
-
33744467088
-
-
1549-9618 10.1021/ct050029z
-
Gaigeot, M.P., R. Vuilleumier, M. Sprik, and D. Borgis, 2005, J. Chem. Theory Comput. 1, 772. 1549-9618 10.1021/ct050029z
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 772
-
-
Gaigeot, M.P.1
Vuilleumier, R.2
Sprik, M.3
Borgis, D.4
-
142
-
-
0000639195
-
Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations
-
DOI 10.1016/S1359-0286(96)80114-8
-
Galli, G., 1996, Curr. Opin. Solid State Mater. Sci. COSSFX 1359-0286 1, 864. 10.1016/S1359-0286(96)80114-8 (Pubitemid 126408007)
-
(1996)
Current Opinion in Solid State and Materials Science
, vol.1
, Issue.6
, pp. 864-874
-
-
Galli, G.1
-
143
-
-
3843075351
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.69.3547
-
Galli, G., and M. Parrinello, 1992, Phys. Rev. Lett. 69, 3547. PRLTAO 0031-9007 10.1103/PhysRevLett.69.3547
-
(1992)
Phys. Rev. Lett.
, vol.69
, pp. 3547
-
-
Galli, G.1
Parrinello, M.2
-
144
-
-
0037294558
-
-
NNOTER 0957-4484 10.1088/0957-4484/14/2/315
-
Garcia-Martin, A., D. Hermann, F. Hagmann, K. Busch, and P. Wolfle, 2003, Nanotechnology NNOTER 0957-4484 14, 177. 10.1088/0957-4484/14/2/315
-
(2003)
Nanotechnology
, vol.14
, pp. 177
-
-
Garcia-Martin, A.1
Hermann, D.2
Hagmann, F.3
Busch, K.4
Wolfle, P.5
-
145
-
-
19044387407
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.89.108102
-
Gervasio, F.L., P. Carloni, and M. Parrinello, 2002, Phys. Rev. Lett. 89, 108102. PRLTAO 0031-9007 10.1103/PhysRevLett.89.108102
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 108102
-
-
Gervasio, F.L.1
Carloni, P.2
Parrinello, M.3
-
146
-
-
0034292724
-
Band-by-band decompositions of the Born effective charges
-
DOI 10.1088/0953-8984/12/43/308
-
Ghosez, P., and X. Gonze, 2000, J. Phys. Condens. Matter JCOMEL 0953-8984 12, 9179. 10.1088/0953-8984/12/43/308 (Pubitemid 32018726)
-
(2000)
Journal of Physics Condensed Matter
, vol.12
, Issue.43
, pp. 9179-9188
-
-
Ghosez, P.1
Gonze, X.2
-
147
-
-
0001076146
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.51.6765
-
Ghosez, P., X. Gonze, P. Lambin, and J.-P. Michenaud, 1995, Phys. Rev. B PRBMDO 0163-1829 51, 6765. 10.1103/PhysRevB.51.6765
-
(1995)
Phys. Rev. B
, vol.51
, pp. 6765
-
-
Ghosez, P.1
Gonze, X.2
Lambin, P.3
Michenaud, J.-P.4
-
148
-
-
70349568754
-
-
JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
-
Giannozzi, P., 2009, J. Phys. Condens. Matter JCOMEL 0953-8984 21, 395502. 10.1088/0953-8984/21/39/395502
-
(2009)
J. Phys. Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
-
149
-
-
35148858429
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.76.165108
-
Giustino, F., M.L. Cohen, and S.G. Louie, 2007, Phys. Rev. B PRBMDO 1098-0121 76, 165108. 10.1103/PhysRevB.76.165108
-
(2007)
Phys. Rev. B
, vol.76
, pp. 165108
-
-
Giustino, F.1
Cohen, M.L.2
Louie, S.G.3
-
150
-
-
42549124571
-
Small phonon contribution to the photoemission kink in the copper oxide superconductors
-
DOI 10.1038/nature06874, PII NATURE06874
-
Giustino, F., M.L. Cohen, and S.G. Louie, 2008, Nature (London) 452, 975. NATUAS 0028-0836 10.1038/nature06874 (Pubitemid 351589621)
-
(2008)
Nature
, vol.452
, Issue.7190
, pp. 975-978
-
-
Giustino, F.1
Cohen, M.L.2
Louie, S.G.3
-
151
-
-
78650491412
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.105.265501
-
Giustino, F., S.G. Louie, and M.L. Cohen, 2010, Phys. Rev. Lett. 105, 265501. PRLTAO 0031-9007 10.1103/PhysRevLett.105.265501
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 265501
-
-
Giustino, F.1
Louie, S.G.2
Cohen, M.L.3
-
152
-
-
28744435640
-
Theory of atomic-scale dielectric permittivity at insulator interfaces
-
DOI 10.1103/PhysRevB.71.144104, 144104
-
Giustino, F., and A. Pasquarello, 2005, Phys. Rev. B PRBMDO 1098-0121 71, 144104. 10.1103/PhysRevB.71.144104 (Pubitemid 41755465)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.14
, pp. 1-13
-
-
Giustino, F.1
Pasquarello, A.2
-
153
-
-
33744832005
-
Mixed Wannier-Bloch functions for electrons and phonons in periodic systems
-
DOI 10.1103/PhysRevLett.96.216403
-
Giustino, F., and A. Pasquarello, 2006, Phys. Rev. Lett. 96, 216403. PRLTAO 0031-9007 10.1103/PhysRevLett.96.216403 (Pubitemid 43837744)
-
(2006)
Physical Review Letters
, vol.96
, Issue.21
, pp. 216403
-
-
Giustino, F.1
Pasquarello, A.2
-
154
-
-
1042265903
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.91.267601
-
Giustino, F., P. Umari, and A. Pasquarello, 2003, Phys. Rev. Lett. 91, 267601. PRLTAO 0031-9007 10.1103/PhysRevLett.91.267601
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 267601
-
-
Giustino, F.1
Umari, P.2
Pasquarello, A.3
-
155
-
-
33846514567
-
Electron-phonon interaction via electronic and lattice Wannier functions: Superconductivity in boron-doped diamond reexamined
-
DOI 10.1103/PhysRevLett.98.047005
-
Giustino, F., J.R. Yates, I. Souza, M.L. Cohen, and S.G. Louie, 2007, Phys. Rev. Lett. 98, 047005. PRLTAO 0031-9007 10.1103/PhysRevLett.98.047005 (Pubitemid 46168440)
-
(2007)
Physical Review Letters
, vol.98
, Issue.4
, pp. 047005
-
-
Giustino, F.1
Yates, J.R.2
Souza, I.3
Cohen, M.L.4
Louie, S.G.5
-
156
-
-
0001173278
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.58.3501
-
Goedecker, S., 1998, Phys. Rev. B PRBMDO 0163-1829 58, 3501. 10.1103/PhysRevB.58.3501
-
(1998)
Phys. Rev. B
, vol.58
, pp. 3501
-
-
Goedecker, S.1
-
157
-
-
0033246389
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.71.1085
-
Goedecker, S., 1999, Rev. Mod. Phys. 71, 1085. RMPHAT 0034-6861 10.1103/RevModPhys.71.1085
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1085
-
-
Goedecker, S.1
-
158
-
-
3543102257
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.88.235501
-
Goedecker, S., T. Deutsch, and L. Billard, 2002, Phys. Rev. Lett. 88, 235501. PRLTAO 0031-9007 10.1103/PhysRevLett.88.235501
-
(2002)
Phys. Rev. Lett.
, vol.88
, pp. 235501
-
-
Goedecker, S.1
Deutsch, T.2
Billard, L.3
-
159
-
-
70449533121
-
-
CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007
-
Gonze, X., 2009, Comput. Phys. Commun. 180, 2582. CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007
-
(2009)
Comput. Phys. Commun.
, vol.180
, pp. 2582
-
-
Gonze, X.1
-
160
-
-
0000067185
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.51.4940
-
Graf, M., and P. Vogl, 1995, Phys. Rev. B PRBMDO 0163-1829 51, 4940. 10.1103/PhysRevB.51.4940
-
(1995)
Phys. Rev. B
, vol.51
, pp. 4940
-
-
Graf, M.1
Vogl, P.2
-
162
-
-
0942288567
-
-
JCPSA6 0021-9606 10.1063/1.1630560
-
Grossman, J.C., E. Schwegler, E.W. Draeger, F. Gygi, and G. Galli, 2004, J. Chem. Phys. 120, 300. JCPSA6 0021-9606 10.1063/1.1630560
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 300
-
-
Grossman, J.C.1
Schwegler, E.2
Draeger, E.W.3
Gygi, F.4
Galli, G.5
-
164
-
-
0042528905
-
-
CPHCBZ 0010-4655 10.1016/S0010-4655(03)00315-1
-
Gygi, F., J.L. Fattebert, and E. Schwegler, 2003, Comput. Phys. Commun. 155, 1. CPHCBZ 0010-4655 10.1016/S0010-4655(03)00315-1
-
(2003)
Comput. Phys. Commun.
, vol.155
, pp. 1
-
-
Gygi, F.1
Fattebert, J.L.2
Schwegler, E.3
-
165
-
-
0000783193
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.61.2015
-
Haldane, F.D.M., 1988, Phys. Rev. Lett. 61, 2015. PRLTAO 0031-9007 10.1103/PhysRevLett.61.2015
-
(1988)
Phys. Rev. Lett.
, vol.61
, pp. 2015
-
-
Haldane, F.D.M.1
-
166
-
-
59249101042
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.045109
-
Hamann, D.R., and D. Vanderbilt, 2009, Phys. Rev. B PRBMDO 1098-0121 79, 045109. 10.1103/PhysRevB.79.045109
-
(2009)
Phys. Rev. B
, vol.79
, pp. 045109
-
-
Hamann, D.R.1
Vanderbilt, D.2
-
168
-
-
66749121168
-
-
LPRAB8 1863-8880 10.1002/lpor.200810046
-
Hartmann, M.J., F. Brandão, and M.B. Plenio, 2008, Laser Photonics Rev. LPRAB8 1863-8880 2, 527. 10.1002/lpor.200810046
-
(2008)
Laser Photonics Rev.
, vol.2
, pp. 527
-
-
Hartmann, M.J.1
Brandão, F.2
Plenio, M.B.3
-
169
-
-
33845216829
-
Strongly interacting polaritons in coupled arrays of cavities
-
DOI 10.1038/nphys462, PII NPHYS462
-
Hartmann, M.J., F.G.S.L. Brandão, and M.B. Plenio, 2006, Nature Phys. 2, 849. NPAHAX 1745-2473 10.1038/nphys462 (Pubitemid 44853583)
-
(2006)
Nature Physics
, vol.2
, Issue.12
, pp. 849-855
-
-
Hartmann, M.J.1
Brando, F.G.S.L.2
Plenio, M.B.3
-
170
-
-
78349239882
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.82.3045
-
Hasan, M.Z., and C.L. Kane, 2010, Rev. Mod. Phys. 82, 3045. RMPHAT 0034-6861 10.1103/RevModPhys.82.3045
-
(2010)
Rev. Mod. Phys.
, vol.82
, pp. 3045
-
-
Hasan, M.Z.1
Kane, C.L.2
-
171
-
-
79961113343
-
-
ARCMCX 1947-5454 10.1146/annurev-conmatphys-062910-140432
-
Hasan, M.Z., and J.E. Moore, 2011, Annu. Rev. Condens. Matter Phys. ARCMCX 1947-5454 2, 55. 10.1146/annurev-conmatphys-062910-140432
-
(2011)
Annu. Rev. Condens. Matter Phys.
, vol.2
, pp. 55
-
-
Hasan, M.Z.1
Moore, J.E.2
-
172
-
-
0035805902
-
Exponential decay properties of Wannier functions and related quantities
-
DOI 10.1103/PhysRevLett.86.5341
-
He, L.X., and D. Vanderbilt, 2001, Phys. Rev. Lett. 86, 5341. PRLTAO 0031-9007 10.1103/PhysRevLett.86.5341 (Pubitemid 32535512)
-
(2001)
Physical Review Letters
, vol.86
, Issue.23
, pp. 5341-5344
-
-
He, L.1
Vanderbilt, D.2
-
173
-
-
0003091620
-
-
edited by H. Ehrenreich, F. Seitz, and D. Turnbull (Academic Press, New York), Vol.
-
Heine, V., 1980, in Solid State Physics, edited by, H. Ehrenreich, F. Seitz, and, D. Turnbull, (Academic Press, New York), Vol. 35, p. 1.
-
(1980)
Solid State Physics
, vol.35
, pp. 1
-
-
Heine, V.1
-
174
-
-
35048882421
-
Electronic structure calculations using dynamical mean field theory
-
DOI 10.1080/00018730701619647, PII 782894342
-
Held, K., 2007, Adv. Phys. 56, 829. ADPHAH 0001-8732 10.1080/ 00018730701619647 (Pubitemid 47554405)
-
(2007)
Advances in Physics
, vol.56
, Issue.6
, pp. 829-926
-
-
Held, K.1
-
175
-
-
43049084821
-
Bandstructure meets many-body theory: The LDA+DMFT method
-
DOI 10.1088/0953-8984/20/6/064202, PII S0953898408580921
-
Held, K., O.K. Andersen, M. Feldbacher, A. Yamasaki, and Y.F. Yang, 2008, J. Phys. Condens. Matter JCOMEL 0953-8984 20, 064202. 10.1088/0953-8984/20/6/ 064202 (Pubitemid 351622637)
-
(2008)
Journal of Physics Condensed Matter
, vol.20
, Issue.6
, pp. 064202
-
-
Held, K.1
Andersen, O.K.2
Feldbacher, M.3
Yamasaki, A.4
Yang, Y.-F.5
-
176
-
-
42649134113
-
Wannier-function based scattering-matrix formalism for photonic crystal circuitry
-
DOI 10.1364/JOSAB.25.000202
-
Hermann, D., M. Schillinger, S.F. Mingaleev, and K. Busch, 2008, J. Opt. Soc. Am. B 25, 202. JOBPDE 0740-3224 10.1364/JOSAB.25.000202 (Pubitemid 351596619)
-
(2008)
Journal of the Optical Society of America B: Optical Physics
, vol.25
, Issue.2
, pp. 202-209
-
-
Hermann, D.1
Schillinger, M.2
Mingaleev, S.F.3
Busch, K.4
-
177
-
-
0001351072
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.51.10157
-
Hernández, E., and M.J. Gillan, 1995, Phys. Rev. B PRBMDO 0163-1829 51, 10157. 10.1103/PhysRevB.51.10157
-
(1995)
Phys. Rev. B
, vol.51
, pp. 10157
-
-
Hernández, E.1
Gillan, M.J.2
-
178
-
-
2842614806
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.53.7147
-
Hernández, E., M.J. Gillan, and C.M. Goringe, 1996, Phys. Rev. B PRBMDO 0163-1829 53, 7147. 10.1103/PhysRevB.53.7147
-
(1996)
Phys. Rev. B
, vol.53
, pp. 7147
-
-
Hernández, E.1
Gillan, M.J.2
Goringe, C.M.3
-
179
-
-
22944454513
-
Density functional theory based molecular-dynamics study of aqueous fluoride solvation
-
DOI 10.1063/1.1853352, 094501
-
Heuft, J.M., and E.J. Meijer, 2005, J. Chem. Phys. 122, 094501. JCPSA6 0021-9606 10.1063/1.1853352 (Pubitemid 41042151)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.9
, pp. 1-7
-
-
Heuft, J.M.1
Meijer, E.J.2
-
180
-
-
0000244042
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.50.17811
-
Hierse, W., and E.B. Stechel, 1994, Phys. Rev. B PRBMDO 0163-1829 50, 17811. 10.1103/PhysRevB.50.17811
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17811
-
-
Hierse, W.1
Stechel, E.B.2
-
181
-
-
38849135621
-
Localization lengths over metal to band insulator transitions
-
DOI 10.1088/0953-8984/19/50/506212, PII S0953898407576046
-
Hine, N.D.M., and W.M.C. Foulkes, 2007, J. Phys. Condens. Matter JCOMEL 0953-8984 19, 506212. 10.1088/0953-8984/19/50/506212 (Pubitemid 351194671)
-
(2007)
Journal of Physics Condensed Matter
, vol.19
, Issue.50
, pp. 506212
-
-
Hine, N.D.M.1
Foulkes, W.M.C.2
-
182
-
-
0001553329
-
-
TCHAAM 0040-5744 10.1007/BF00549096
-
Hirshfeld, F.L., 1977, Theor. Chim. Acta 44, 129. TCHAAM 0040-5744 10.1007/BF00549096
-
(1977)
Theor. Chim. Acta
, vol.44
, pp. 129
-
-
Hirshfeld, F.L.1
-
183
-
-
4644292404
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.65.3152
-
Ho, K.M., C.T. Chan, and C.M. Soukoulis, 1990, Phys. Rev. Lett. 65, 3152. PRLTAO 0031-9007 10.1103/PhysRevLett.65.3152
-
(1990)
Phys. Rev. Lett.
, vol.65
, pp. 3152
-
-
Ho, K.M.1
Chan, C.T.2
Soukoulis, C.M.3
-
184
-
-
33749040625
-
First-principles electronic transport calculations in finite elongated systems: A divide and conquer approach
-
DOI 10.1063/1.2349482
-
Hod, O., J.E. Peralta, and G.E. Scuseria, 2006, J. Phys. Chem. 125, 114704. JPCHAX 0022-3654 10.1063/1.2349482 (Pubitemid 44461058)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.11
, pp. 114704
-
-
Hod, O.1
Peralta, J.E.2
Scuseria, G.E.3
-
185
-
-
77954283120
-
-
1932-7447 10.1021/jp103328g
-
Hu, S.J., and X. Hu, 2010, J. Phys. Chem. C 114, 11614. 1932-7447 10.1021/jp103328g
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 11614
-
-
Hu, S.J.1
Hu, X.2
-
186
-
-
0000211877
-
-
PRLAAZ 1364-5021 10.1098/rspa.1963.0204
-
Hubbard, J., 1963, Proc. R. Soc. A PRLAAZ 1364-5021 276, 238. 10.1098/rspa.1963.0204
-
(1963)
Proc. R. Soc. A
, vol.276
, pp. 238
-
-
Hubbard, J.1
-
188
-
-
1442331129
-
-
JCPSA6 0021-9606 10.1063/1.1636697
-
Iftimie, R., J.W. Thomas, and M.E. Tuckerman, 2004, J. Chem. Phys. 120, 2169. JCPSA6 0021-9606 10.1063/1.1636697
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 2169
-
-
Iftimie, R.1
Thomas, J.W.2
Tuckerman, M.E.3
-
189
-
-
22944456571
-
3+ ion: A Car-Parrinello molecular dynamics study
-
DOI 10.1063/1.1832594, 024510
-
Ikeda, T., M. Hirata, and T. Kimura, 2005, J. Chem. Phys. 122, 024510. JCPSA6 0021-9606 10.1063/1.1832594 (Pubitemid 41047712)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.2
, pp. 1-5
-
-
Ikeda, T.1
Hirata, M.2
Kimura, T.3
-
190
-
-
0001700899
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.61.3127
-
Añiguez, J., A. Garcia, and J.M. Pérez-Mato, 2000, Phys. Rev. B PRBMDO 0163-1829 61, 3127. 10.1103/PhysRevB.61.3127
-
(2000)
Phys. Rev. B
, vol.61
, pp. 3127
-
-
Añiguez, J.1
Garcia, A.2
Pérez-Mato, J.M.3
-
191
-
-
0033535261
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.82.2127
-
Ismail-Beigi, S., and T.A. Arias, 1999, Phys. Rev. Lett. 82, 2127. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2127
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2127
-
-
Ismail-Beigi, S.1
Arias, T.A.2
-
192
-
-
34250625655
-
Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system
-
DOI 10.1016/j.pepi.2007.04.002, PII S0031920107000623
-
Jahn, S., and P.A. Madden, 2007, Phys. Earth Planet. Inter. 162, 129. PEPIAM 0031-9201 10.1016/j.pepi.2007.04.002 (Pubitemid 46927841)
-
(2007)
Physics of the Earth and Planetary Interiors
, vol.162
, Issue.1-2
, pp. 129-139
-
-
Jahn, S.1
Madden, P.A.2
-
193
-
-
33746315228
-
Transferable interaction model for Al2 O3
-
DOI 10.1103/PhysRevB.74.024112
-
Jahn, S., P.A. Madden, and M. Wilson, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 024112. 10.1103/PhysRevB.74.024112 (Pubitemid 44107247)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.2
, pp. 024112
-
-
Jahn, S.1
Madden, P.A.2
Wilson, M.3
-
194
-
-
7244221608
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.81.3108
-
Jaksch, D., C. Bruder, J.I. Cirac, C.W. Gardiner, and P. Zoller, 1998, Phys. Rev. Lett. 81, 3108. PRLTAO 0031-9007 10.1103/PhysRevLett.81.3108
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 3108
-
-
Jaksch, D.1
Bruder, C.2
Cirac, J.I.3
Gardiner, C.W.4
Zoller, P.5
-
195
-
-
0000058492
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.18.7165
-
Janak, J.F., 1978, Phys. Rev. B PRBMDO 0163-1829 18, 7165. 10.1103/PhysRevB.18.7165
-
(1978)
Phys. Rev. B
, vol.18
, pp. 7165
-
-
Janak, J.F.1
-
196
-
-
0035838008
-
3(0001)-(√31 × √31)R ± 9° surface reconstruction
-
DOI 10.1021/jp003587c
-
Jarvis, E.A.A., and E.A. Carter, 2001, J. Phys. Chem. B 105, 4045. JPCBFK 1520-6106 10.1021/jp003587c (Pubitemid 35372449)
-
(2001)
Journal of Physical Chemistry B
, vol.105
, Issue.18
, pp. 4045-4052
-
-
Jarvis, E.A.A.1
Carter, E.A.2
-
197
-
-
84860135755
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.108.166403
-
Jiang, L., S. Levchenko, and A. Rappe, 2012, Phys. Rev. Lett. 108, 166403. PRLTAO 0031-9007 10.1103/PhysRevLett.108.166403
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 166403
-
-
Jiang, L.1
Levchenko, S.2
Rappe, A.3
-
198
-
-
35148824551
-
-
IEJQA7 0018-9197 10.1109/JQE.2005.862038
-
Jiao, Y., S.H. Fan, and D.A.B. Miller, 2006, IEEE J. Quantum Electron. IEJQA7 0018-9197 42, 266. 10.1109/JQE.2005.862038
-
(2006)
IEEE J. Quantum Electron.
, vol.42
, pp. 266
-
-
Jiao, Y.1
Fan, S.H.2
Miller, D.A.B.3
-
199
-
-
0030987399
-
Erratum: Photonic crystals: Putting a new twist on light (Nature (1997) 386 (143-149))
-
DOI 10.1038/42999
-
Joannopoulos, J.D., P.R. Villeneuve, and S.H. Fan, 1997, Nature (London) 387, 830. NATUAS 0028-0836 10.1038/42999 (Pubitemid 27270912)
-
(1997)
Nature
, vol.387
, Issue.6635
, pp. 830
-
-
Joannopoulos, J.D.1
Villeneuve, P.R.2
Fan, S.3
-
200
-
-
26544437684
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.58.2486
-
John, S., 1987, Phys. Rev. Lett. 58, 2486. PRLTAO 0031-9007 10.1103/PhysRevLett.58.2486
-
(1987)
Phys. Rev. Lett.
, vol.58
, pp. 2486
-
-
John, S.1
-
202
-
-
0037123024
-
- polarizability
-
DOI 10.1021/jp012059d
-
Jungwirth, P., and D.J. Tobias, 2002, J. Phys. Chem. A 106, 379. JPCAFH 1089-5639 10.1021/jp012059d (Pubitemid 35264078)
-
(2002)
Journal of Physical Chemistry A
, vol.106
, Issue.2
, pp. 379-383
-
-
Jungwirth, P.1
Tobias, D.J.2
-
205
-
-
84868289406
-
-
Kim, S., and N. Marzari, 2012, arXiv:1204.6369
-
Kim, S., and N. Marzari, 2012, arXiv:1204.6369.
-
-
-
-
206
-
-
3543103556
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.47.1651
-
King-Smith, R.D., and D. Vanderbilt, 1993, Phys. Rev. B PRBMDO 0163-1829 47, 1651. 10.1103/PhysRevB.47.1651
-
(1993)
Phys. Rev. B
, vol.47
, pp. 1651
-
-
King-Smith, R.D.1
Vanderbilt, D.2
-
207
-
-
25044459461
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.49.5828
-
King-Smith, R.D., and D. Vanderbilt, 1994, Phys. Rev. B PRBMDO 0163-1829 49, 5828. 10.1103/PhysRevB.49.5828
-
(1994)
Phys. Rev. B
, vol.49
, pp. 5828
-
-
King-Smith, R.D.1
Vanderbilt, D.2
-
208
-
-
77956314841
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.241201
-
Kioupakis, E., P. Rinke, A. Schleife, F. Bechstedt, and C.G. Van de Walle, 2010, Phys. Rev. B PRBMDO 1098-0121 81, 241201. 10.1103/PhysRevB.81. 241201
-
(2010)
Phys. Rev. B
, vol.81
, pp. 241201
-
-
Kioupakis, E.1
Rinke, P.2
Schleife, A.3
Bechstedt, F.4
Walle De Van, C.G.5
-
209
-
-
33947212056
-
-
PRPLCM 0370-1573 10.1016/j.physrep.2006.11.005
-
Kirchner, B., 2007, Phys. Rep. 440, 1. PRPLCM 0370-1573 10.1016/j.physrep.2006.11.005
-
(2007)
Phys. Rep.
, vol.440
, pp. 1
-
-
Kirchner, B.1
-
210
-
-
4944253048
-
-
JCPSA6 0021-9606 10.1063/1.1785780
-
Kirchner, B., and J. Hutter, 2004, J. Chem. Phys. 121, 5133. JCPSA6 0021-9606 10.1063/1.1785780
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 5133
-
-
Kirchner, B.1
Hutter, J.2
-
211
-
-
0035816490
-
Locality properties and Wannier functions for interacting systems
-
DOI 10.1016/S0038-1098(01)00192-2, PII S0038109801001922
-
Koch, E., and S. Goedecker, 2001, Solid State Commun. 119, 105. SSCOA4 0038-1098 10.1016/S0038-1098(01)00192-2 (Pubitemid 32573621)
-
(2001)
Solid State Communications
, vol.119
, Issue.2
, pp. 105-109
-
-
Koch, E.1
Goedecker, S.2
-
212
-
-
36149021109
-
-
PHRVAO 0031-899X 10.1103/PhysRev.115.809
-
Kohn, W., 1959, Phys. Rev. 115, 809. PHRVAO 0031-899X 10.1103/PhysRev.115.809
-
(1959)
Phys. Rev.
, vol.115
, pp. 809
-
-
Kohn, W.1
-
213
-
-
34547575039
-
-
PHRVAO 0031-899X 10.1103/PhysRev.133.A171
-
Kohn, W., 1964, Phys. Rev. 133, A171. PHRVAO 0031-899X 10.1103/PhysRev.133.A171
-
(1964)
Phys. Rev.
, vol.133
, pp. 171
-
-
Kohn, W.1
-
214
-
-
0007835675
-
-
PLRBAQ 0556-2805 10.1103/PhysRevB.7.2285
-
Kohn, W., 1973, Phys. Rev. B PLRBAQ 0556-2805 7, 2285. 10.1103/PhysRevB.7.2285
-
(1973)
Phys. Rev. B
, vol.7
, pp. 2285
-
-
Kohn, W.1
-
215
-
-
4043140349
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.76.3168
-
Kohn, W., 1996, Phys. Rev. Lett. 76, 3168. PRLTAO 0031-9007 10.1103/PhysRevLett.76.3168
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 3168
-
-
Kohn, W.1
-
216
-
-
0042113153
-
-
PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
-
Kohn, W., and L.J. Sham, 1965, Phys. Rev. 140, A1133. PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
217
-
-
0000124438
-
-
JOBPDE 0740-3224 10.1364/JOSAB.14.000364
-
Konotop, V.V., 1997, J. Opt. Soc. Am. B 14, 364. JOBPDE 0740-3224 10.1364/JOSAB.14.000364
-
(1997)
J. Opt. Soc. Am. B
, vol.14
, pp. 364
-
-
Konotop, V.V.1
-
218
-
-
52949116435
-
-
EPJBFY 1434-6028 10.1140/epjb/e2008-00326-3
-
Korotin, D., A.V. Kozhevnikov, S.L. Skornyakov, I. Leonov, N. Binggeli, V.I. Anisimov, and G. Trimarchi, 2008, Eur. Phys. J. B 65, 91. EPJBFY 1434-6028 10.1140/epjb/e2008-00326-3
-
(2008)
Eur. Phys. J. B
, vol.65
, pp. 91
-
-
Korotin, D.1
Kozhevnikov, A.V.2
Skornyakov, S.L.3
Leonov, I.4
Binggeli, N.5
Anisimov, V.I.6
Trimarchi, G.7
-
219
-
-
29644441023
-
Hybrid LDA and generalized tight-binding method for electronic structure calculations of strongly correlated electron systems
-
DOI 10.1103/PhysRevB.72.165104, 165104
-
Korshunov, M.M., V.A. Gavrichkov, S.G. Ovchinnikov, I.A. Nekrasov, Z.V. Pchelkina, and V.I. Anisimov, 2005, Phys. Rev. B PRBMDO 1098-0121 72, 165104. 10.1103/PhysRevB.72.165104 (Pubitemid 43022041)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.72
, Issue.16
, pp. 1-13
-
-
Korshunov, M.M.1
Gavrichkov, V.A.2
Ovchinnikov, S.G.3
Nekrasov, I.A.4
Pchelkina, Z.V.5
Anisimov, V.I.6
-
220
-
-
77957205771
-
-
JCOMEL 0953-8984 10.1088/0953-8984/22/38/385601
-
Korytár, R., M. Pruneda, J. Junquera, P. Ordejón, and N. Lorente, 2010, J. Phys. Condens. Matter JCOMEL 0953-8984 22, 385601. 10.1088/0953-8984/22/38/385601
-
(2010)
J. Phys. Condens. Matter
, vol.22
, pp. 385601
-
-
Korytár, R.1
Pruneda, M.2
Junquera, J.3
Ordejón, P.4
Lorente, N.5
-
221
-
-
33747296859
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.78.865
-
Kotliar, G., S.Y. Savrasov, K. Haule, V.S. Oudovenko, O. Parcollet, and C.A. Marianetti, 2006, Rev. Mod. Phys. 78, 865. RMPHAT 0034-6861 10.1103/RevModPhys.78.865
-
(2006)
Rev. Mod. Phys.
, vol.78
, pp. 865
-
-
Kotliar, G.1
Savrasov, S.Y.2
Haule, K.3
Oudovenko, V.S.4
Parcollet, O.5
Marianetti, C.A.6
-
222
-
-
77956336326
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.245108
-
Kovacik, R., and C. Ederer, 2010, Phys. Rev. B PRBMDO 1098-0121 81, 245108. 10.1103/PhysRevB.81.245108
-
(2010)
Phys. Rev. B
, vol.81
, pp. 245108
-
-
Kovacik, R.1
Ederer, C.2
-
223
-
-
0001439351
-
-
JCOMEL 0953-8984 10.1088/0953-8984/11/18/313
-
Krakauer, H., R.C. Yu, C.Z. Wang, K.M. Rabe, and U.V. Waghmare, 1999, J. Phys. Condens. Matter JCOMEL 0953-8984 11, 3779. 10.1088/0953-8984/11/18/313
-
(1999)
J. Phys. Condens. Matter
, vol.11
, pp. 3779
-
-
Krakauer, H.1
Yu, R.C.2
Wang, C.Z.3
Rabe, K.M.4
Waghmare, U.V.5
-
224
-
-
0037460570
-
-
JCPSA6 0021-9606 10.1063/1.1539045
-
Kreitmeir, M., H. Bertagnolli, J.J. Mortensen, and M. Parrinello, 2003, J. Chem. Phys. 118, 3639. JCPSA6 0021-9606 10.1063/1.1539045
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 3639
-
-
Kreitmeir, M.1
Bertagnolli, H.2
Mortensen, J.J.3
Parrinello, M.4
-
225
-
-
33746886205
-
-)
-
DOI 10.1063/1.2218338
-
Krekeler, C., B. Hess, and L. Delle Site, 2006, J. Chem. Phys. 125, 054305. JCPSA6 0021-9606 10.1063/1.2218338 (Pubitemid 44188404)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.5
, pp. 054305
-
-
Krekeler, C.1
Hess, B.2
Site, L.D.3
-
226
-
-
2442537377
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
-
Kresse, G., and J. Furthmüller, 1996, Phys. Rev. B PRBMDO 0163-1829 54, 11169. 10.1103/PhysRevB.54.11169
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169
-
-
Kresse, G.1
Furthmüller, J.2
-
227
-
-
77953093846
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.104.216401
-
Ku, W., T. Berlijn, and C.-C. Lee, 2010, Phys. Rev. Lett. 104, 216401. PRLTAO 0031-9007 10.1103/PhysRevLett.104.216401
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 216401
-
-
Ku, W.1
Berlijn, T.2
Lee, C.-C.3
-
228
-
-
0037078687
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.89.167204
-
Ku, W., H. Rosner, W.E. Pickett, and R.T. Scalettar, 2002, Phys. Rev. Lett. 89, 167204. PRLTAO 0031-9007 10.1103/PhysRevLett.89.167204
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 167204
-
-
Ku, W.1
Rosner, H.2
Pickett, W.E.3
Scalettar, R.T.4
-
229
-
-
0037621742
-
-
JSSCBI 0022-4596 10.1016/S0022-4596(02)00212-8
-
Ku, W., H. Rosner, W.E. Pickett, and R.T. Scalettar, 2003, J. Solid State Chem. 171, 329. JSSCBI 0022-4596 10.1016/S0022-4596(02)00212-8
-
(2003)
J. Solid State Chem.
, vol.171
, pp. 329
-
-
Ku, W.1
Rosner, H.2
Pickett, W.E.3
Scalettar, R.T.4
-
230
-
-
41149144586
-
Why are water-hydrophobic interfaces charged?
-
DOI 10.1021/ja077205t
-
Kudin, K.N., and R. Car, 2008, J. Am. Chem. Soc. 130, 3915. JACSAT 0002-7863 10.1021/ja077205t (Pubitemid 351429857)
-
(2008)
Journal of the American Chemical Society
, vol.130
, Issue.12
, pp. 3915-3919
-
-
Kudin, K.N.1
Car, R.2
-
231
-
-
36348974510
-
Quantization of the dipole moment and of the end charges in push-pull polymers
-
DOI 10.1063/1.2799514
-
Kudin, K.N., R. Car, and R. Resta, 2007, J. Chem. Phys. 127, 194902. JCPSA6 0021-9606 10.1063/1.2799514 (Pubitemid 350159098)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.19
, pp. 194902
-
-
Kudin, K.N.1
Car, R.2
Resta, R.3
-
232
-
-
33748334301
-
Density functional theory in transition-metal chemistry: A self-consistent hubbard U approach
-
DOI 10.1103/PhysRevLett.97.103001
-
Kulik, H.J., M. Cococcioni, D.A. Scherlis, and N. Marzari, 2006, Phys. Rev. Lett. 97, 103001. PRLTAO 0031-9007 10.1103/PhysRevLett.97.103001 (Pubitemid 44330972)
-
(2006)
Physical Review Letters
, vol.97
, Issue.10
, pp. 103001
-
-
Kulik, H.J.1
Cococcioni, M.2
Scherlis, D.A.3
Marzari, N.4
-
233
-
-
53449102306
-
-
JCPSA6 0021-9606 10.1063/1.2987444
-
Kulik, H.J., and N. Marzari, 2008, J. Chem. Phys. 129, 134314. JCPSA6 0021-9606 10.1063/1.2987444
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 134314
-
-
Kulik, H.J.1
Marzari, N.2
-
234
-
-
77956265333
-
-
CPHCBZ 0010-4655 10.1016/j.cpc.2010.08.005
-
Kunea, J., R. Arita, P. Wissgott, A. Toschi, H. Ikeda, and K. Held, 2010, Comput. Phys. Commun. 181, 1888. CPHCBZ 0010-4655 10.1016/j.cpc.2010.08.005
-
(2010)
Comput. Phys. Commun.
, vol.181
, pp. 1888
-
-
Kunea, J.1
Arita, R.2
Wissgott, P.3
Toschi, A.4
Ikeda, H.5
Held, K.6
-
235
-
-
0942268865
-
An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface
-
DOI 10.1126/science.1092787
-
Kuo, I.F.W., and C.J. Mundy, 2004, Science 303, 658. SCIEAS 0036-8075 10.1126/science.1092787 (Pubitemid 38141628)
-
(2004)
Science
, vol.303
, Issue.5658
, pp. 658-660
-
-
Kuo, I.-F.W.1
Mundy, C.J.2
-
236
-
-
33645005101
-
-
JPCBFK 1520-6106 10.1021/jp056330t
-
Kuo, I.F.W., C.J. Mundy, B.L. Eggimann, M.J. McGrath, J.I. Siepmann, B. Chen, J. Vieceli, and D.J. Tobias, 2006, J. Phys. Chem. B 110, 3738. JPCBFK 1520-6106 10.1021/jp056330t
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 3738
-
-
Kuo, I.F.W.1
Mundy, C.J.2
Eggimann, B.L.3
McGrath, M.J.4
Siepmann, J.I.5
Chen, B.6
Vieceli, J.7
Tobias, D.J.8
-
237
-
-
54249163460
-
-
1932-7447 10.1021/jp8037126
-
Kuo, I.F.W., C.J. Mundy, M.J. McGrath, and J.I. Siepmann, 2008, J. Phys. Chem. C 112, 15412. 1932-7447 10.1021/jp8037126
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 15412
-
-
Kuo, I.F.W.1
Mundy, C.J.2
McGrath, M.J.3
Siepmann, J.I.4
-
238
-
-
50249161151
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.101.087004
-
Kuroki, K., S. Onari, R. Arita, H. Usui, Y. Tanaka, H. Kontani, and H. Aoki, 2008, Phys. Rev. Lett. 101, 087004. PRLTAO 0031-9007 10.1103/PhysRevLett. 101.087004
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 087004
-
-
Kuroki, K.1
Onari, S.2
Arita, R.3
Usui, H.4
Tanaka, Y.5
Kontani, H.6
Aoki, H.7
-
239
-
-
0000544382
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.34.2439
-
Lambrecht, W.R.L., and O.K. Andersen, 1986, Phys. Rev. B PRBMDO 0163-1829 34, 2439. 10.1103/PhysRevB.34.2439
-
(1986)
Phys. Rev. B
, vol.34
, pp. 2439
-
-
Lambrecht, W.R.L.1
Andersen, O.K.2
-
240
-
-
84996237073
-
-
PHMAA4 0031-8086 10.1080/14786437008238472
-
Landauer, R., 1970, Philos. Mag. PHMAA4 0031-8086 21, 863. 10.1080/14786437008238472
-
(1970)
Philos. Mag.
, vol.21
, pp. 863
-
-
Landauer, R.1
-
241
-
-
33749260188
-
Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials
-
DOI 10.1103/PhysRevB.74.125120
-
Lechermann, F., A. Georges, A. Poteryaev, S. Biermann, M. Posternak, A. Yamasaki, and O.K. Andersen, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 125120. 10.1103/PhysRevB.74.125120 (Pubitemid 44484380)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.12
, pp. 125120
-
-
Lechermann, F.1
Georges, A.2
Poteryaev, A.3
Biermann, S.4
Posternak, M.5
Yamasaki, A.6
Andersen, O.K.7
-
242
-
-
25544449280
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.23.4988
-
Lee, D.H., and J.D. Joannopoulos, 1981, Phys. Rev. B PRBMDO 0163-1829 23, 4988. 10.1103/PhysRevB.23.4988
-
(1981)
Phys. Rev. B
, vol.23
, pp. 4988
-
-
Lee, D.H.1
Joannopoulos, J.D.2
-
243
-
-
46449119707
-
-
JAPIAU 0021-8979 10.1063/1.2939588
-
Lee, J.H., U.V. Waghmare, and J.J. Yu, 2008, J. Appl. Phys. 103, 124106. JAPIAU 0021-8979 10.1063/1.2939588
-
(2008)
J. Appl. Phys.
, vol.103
, pp. 124106
-
-
Lee, J.H.1
Waghmare, U.V.2
Yu, J.J.3
-
245
-
-
33748545580
-
Cycloaddition functionalizations to preserve or control the conductance of carbon nanotubes
-
DOI 10.1103/PhysRevLett.97.116801
-
Lee, Y.-S., and N. Marzari, 2006, Phys. Rev. Lett. 97, 116801. PRLTAO 0031-9007 10.1103/PhysRevLett.97.116801 (Pubitemid 44373658)
-
(2006)
Physical Review Letters
, vol.97
, Issue.11
, pp. 116801
-
-
Lee, Y.-S.1
Marzari, N.2
-
246
-
-
27144533161
-
Band structure and quantum conductance of nanostructures from maximally localized Wannier functions: The case of functionalized carbon nanotubes
-
DOI 10.1103/PhysRevLett.95.076804, 076804
-
Lee, Y.-S., M.B. Nardelli, and N. Marzari, 2005, Phys. Rev. Lett. 95, 076804. PRLTAO 0031-9007 10.1103/PhysRevLett.95.076804 (Pubitemid 41506028)
-
(2005)
Physical Review Letters
, vol.95
, Issue.7
, pp. 1-4
-
-
Lee, Y.-S.1
Nardelli, M.B.2
Marzari, N.3
-
247
-
-
0035535327
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.73.307
-
Leggett, A.J., 2001, Rev. Mod. Phys. 73, 307. RMPHAT 0034-6861 10.1103/RevModPhys.73.307
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 307
-
-
Leggett, A.J.1
-
248
-
-
0041445527
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.83.5174
-
Léonard, F., and J. Tersoff, 1999, Phys. Rev. Lett. 83, 5174. PRLTAO 0031-9007 10.1103/PhysRevLett.83.5174
-
(1999)
Phys. Rev. Lett.
, vol.83
, pp. 5174
-
-
Léonard, F.1
Tersoff, J.2
-
249
-
-
0347720653
-
-
JACSAT 0002-7863 10.1021/ja036267q
-
Leung, K., and S.B. Rempe, 2004, J. Am. Chem. Soc. 126, 344. JACSAT 0002-7863 10.1021/ja036267q
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 344
-
-
Leung, K.1
Rempe, S.B.2
-
250
-
-
0027545534
-
-
JOBPDE 0740-3224 10.1364/JOSAB.10.000303
-
Leung, K.M., 1993, J. Opt. Soc. Am. B 10, 303. JOBPDE 0740-3224 10.1364/JOSAB.10.000303
-
(1993)
J. Opt. Soc. Am. B
, vol.10
, pp. 303
-
-
Leung, K.M.1
-
251
-
-
84555169204
-
-
ANCAC3 1936-0851 10.1021/nn2032227
-
Li, E.Y., and N. Marzari, 2011, ACS Nano 5, 9726. ANCAC3 1936-0851 10.1021/nn2032227
-
(2011)
ACS Nano
, vol.5
, pp. 9726
-
-
Li, E.Y.1
Marzari, N.2
-
252
-
-
79959798243
-
-
ANCAC3 1936-0851 10.1021/nn201022j
-
Li, E.Y., N. Poilvert, and N. Marzari, 2011, ACS Nano 5, 4455. ANCAC3 1936-0851 10.1021/nn201022j
-
(2011)
ACS Nano
, vol.5
, pp. 4455
-
-
Li, E.Y.1
Poilvert, N.2
Marzari, N.3
-
253
-
-
0001388204
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.81.1405
-
Lidorikis, E., M.M. Sigalas, E.N. Economou, and C.M. Soukoulis, 1998, Phys. Rev. Lett. 81, 1405. PRLTAO 0031-9007 10.1103/PhysRevLett.81.1405
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 1405
-
-
Lidorikis, E.1
Sigalas, M.M.2
Economou, E.N.3
Soukoulis, C.M.4
-
254
-
-
25144442696
-
A first-principles molecular dynamics study of calcium in water
-
DOI 10.1002/cphc.200500053
-
Lightstone, F.C., E. Schwegler, M. Allesch, F. Gygi, and G. Galli, 2005, Chem. Phys. Chem. CPCHFT 1439-4235 6, 1745. 10.1002/cphc.200500053 (Pubitemid 41334774)
-
(2005)
ChemPhysChem
, vol.6
, Issue.9
, pp. 1745-1749
-
-
Lightstone, F.C.1
Schwegler, E.2
Allesch, M.3
Gygi, F.4
Galli, G.5
-
255
-
-
0000387156
-
A first principles molecular dynamics simulation of the hydrated magnesium ion
-
DOI 10.1016/S0009-2614(01)00735-7, PII S0009261401007357
-
Lightstone, F.C., E. Schwegler, R.Q. Hood, F. Gygi, and G. Galli, 2001, Chem. Phys. Lett. 343, 549. CHPLBC 0009-2614 10.1016/S0009-2614(01)00735-7 (Pubitemid 33628369)
-
(2001)
Chemical Physics Letters
, vol.343
, Issue.5-6
, pp. 549-555
-
-
Lightstone, F.C.1
Schwegler, E.2
Hood, R.Q.3
Gygi, F.4
Galli, G.5
-
256
-
-
20744457061
-
Wannier function analysis for understanding disordered structures generated using car-parrinello molecular dynamics
-
DOI 10.1080/089270204000002601, PII Q141ME7KD56BEYYE
-
Lim, S.H.N., D.G. McCullooch, A.R. Merchant, N.A. Marks, M.M.M. Bilek, and D.R. McKenzie, 2002, Mol. Simul. 28, 971. MOSIEA 0892-7022 10.1080/089270204000002601 (Pubitemid 44115141)
-
(2002)
Molecular Simulation
, vol.28
, Issue.10-11
, pp. 971-979
-
-
Lim, S.H.N.1
Mcculloch, D.G.2
Merchant, A.R.3
Marks, N.A.4
Bilek, M.M.M.5
Mckenzie, D.R.6
-
257
-
-
67650128517
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.245123
-
Liu, Y., H.-J. Zhang, and Y. Yao, 2009, Phys. Rev. B PRBMDO 1098-0121 79, 245123. 10.1103/PhysRevB.79.245123
-
(2009)
Phys. Rev. B
, vol.79
, pp. 245123
-
-
Liu, Y.1
Zhang, H.-J.2
Yao, Y.3
-
258
-
-
84856484335
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.014435
-
Lopez, M.G., D. Vanderbilt, T. Thonhauser, and I. Souza, 2012, Phys. Rev. B PRBMDO 1098-0121 85, 014435. 10.1103/PhysRevB.85.014435
-
(2012)
Phys. Rev. B
, vol.85
, pp. 014435
-
-
Lopez, M.G.1
Vanderbilt, D.2
Thonhauser, T.3
Souza, I.4
-
259
-
-
0000821265
-
-
JPFMAT 0305-4608 10.1088/0305-4608/14/5/016
-
López Sancho, M.P., J.M. López Sancho, and J. Rubio, 1984, J. Phys. F 14, 1205. JPFMAT 0305-4608 10.1088/0305-4608/14/5/016
-
(1984)
J. Phys. F
, vol.14
, pp. 1205
-
-
López Sancho, M.P.1
López Sancho, J.M.2
Rubio, J.3
-
260
-
-
0001124898
-
-
JPFMAT 0305-4608 10.1088/0305-4608/15/4/009
-
López Sancho, M.P., J.M. López Sancho, J.M.L. Sancho, and J. Rubio, 1985, J. Phys. F 15, 851. JPFMAT 0305-4608 10.1088/0305-4608/15/4/009
-
(1985)
J. Phys. F
, vol.15
, pp. 851
-
-
López Sancho, M.P.1
López Sancho, J.M.2
Sancho, J.M.L.3
Rubio, J.4
-
261
-
-
26144431562
-
-
JCPSA6 0021-9606 10.1063/1.1748067
-
Löwdin, P.-O., 1951, J. Chem. Phys. 19, 1396. JCPSA6 0021-9606 10.1063/1.1748067
-
(1951)
J. Chem. Phys.
, vol.19
, pp. 1396
-
-
Löwdin, P.-O.1
-
262
-
-
41949130804
-
Dielectric properties of ice and liquid water from first-principles calculations
-
DOI 10.1103/PhysRevLett.100.147601
-
Lu, D.Y., F. Gygi, and G. Galli, 2008, Phys. Rev. Lett. 100, 147601. PRLTAO 0031-9007 10.1103/PhysRevLett.100.147601 (Pubitemid 351514258)
-
(2008)
Physical Review Letters
, vol.100
, Issue.14
, pp. 147601
-
-
Lu, D.1
Gygi, F.2
Galli, G.3
-
263
-
-
42749104801
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.70.041101
-
Lu, W.C., C.Z. Wang, T.L. Chan, K. Ruedenberg, and K.M. Ho, 2004, Phys. Rev. B PRBMDO 1098-0121 70, 041101. 10.1103/PhysRevB.70.041101
-
(2004)
Phys. Rev. B
, vol.70
, pp. 041101
-
-
Lu, W.C.1
Wang, C.Z.2
Chan, T.L.3
Ruedenberg, K.4
Ho, K.M.5
-
264
-
-
33744545563
-
BoltzTraP. A code for calculating band-structure dependent quantities
-
DOI 10.1016/j.cpc.2006.03.007, PII S0010465506001305
-
Madsen, G.K.H., and D.J. Singh, 2006, Comput. Phys. Commun. 175, 67. CPHCBZ 0010-4655 10.1016/j.cpc.2006.03.007 (Pubitemid 43816946)
-
(2006)
Computer Physics Communications
, vol.175
, Issue.1
, pp. 67-71
-
-
Madsen, G.K.H.1
Singh, D.J.2
-
265
-
-
0001671054
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.51.4014
-
Makov, G., and M.C. Payne, 1995, Phys. Rev. B PRBMDO 0163-1829 51, 4014. 10.1103/PhysRevB.51.4014
-
(1995)
Phys. Rev. B
, vol.51
, pp. 4014
-
-
Makov, G.1
Payne, M.C.2
-
266
-
-
77952701408
-
-
NJOPFM 1367-2630 10.1088/1367-2630/12/5/053032
-
Malashevich, A., I. Souza, S. Coh, and D. Vanderbilt, 2010, New J. Phys. 12, 053032. NJOPFM 1367-2630 10.1088/1367-2630/12/5/053032
-
(2010)
New J. Phys.
, vol.12
, pp. 053032
-
-
Malashevich, A.1
Souza, I.2
Coh, S.3
Vanderbilt, D.4
-
267
-
-
0002142552
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.40.1
-
Maradudin, A.A., and S.H. Vosko, 1968, Rev. Mod. Phys. 40, 1. RMPHAT 0034-6861 10.1103/RevModPhys.40.1
-
(1968)
Rev. Mod. Phys.
, vol.40
, pp. 1
-
-
Maradudin, A.A.1
Vosko, S.H.2
-
268
-
-
33845519735
-
Electronic transport through Si nanowires: Role of bulk and surface disorder
-
DOI 10.1103/PhysRevB.74.245313
-
Markussen, T., R. Rurali, M. Brandbyge, and A.-P. Jauho, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 245313. 10.1103/PhysRevB.74.245313 (Pubitemid 44927321)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.24
, pp. 245313
-
-
Markussen, T.1
Rurali, R.2
Brandbyge, M.3
Jauho, A.-P.4
-
270
-
-
0346487364
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.84.682
-
Martonak, R., C. Molteni, and M. Parrinello, 2000, Phys. Rev. Lett. 84, 682. PRLTAO 0031-9007 10.1103/PhysRevLett.84.682
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 682
-
-
Martonak, R.1
Molteni, C.2
Parrinello, M.3
-
271
-
-
0034912731
-
36 cluster
-
DOI 10.1016/S0927-0256(00)00185-3, PII S0927025600001853
-
Martonak, R., C. Molteni, and M. Parrinello, 2001, Comput. Mater. Sci. 20, 293. CMMSEM 0927-0256 10.1016/S0927-0256(00)00185-3 (Pubitemid 32672784)
-
(2001)
Computational Materials Science
, vol.20
, Issue.3-4
, pp. 293-299
-
-
Martoak, R.1
Molteni, C.2
Parrinello, M.3
-
272
-
-
84925190208
-
-
Cambridge University Press, Cambridge, England).
-
Marx, D., and J. Hutter, 2009, Abinitio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge University Press, Cambridge, England).
-
(2009)
Abinitio Molecular Dynamics: Basic Theory and Advanced Methods
-
-
Marx, D.1
Hutter, J.2
-
273
-
-
4243690324
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.56.12847
-
Marzari, N., and D. Vanderbilt, 1997, Phys. Rev. B PRBMDO 0163-1829 56, 12847. 10.1103/PhysRevB.56.12847
-
(1997)
Phys. Rev. B
, vol.56
, pp. 12847
-
-
Marzari, N.1
Vanderbilt, D.2
-
274
-
-
0001771916
-
-
APCPCS 0094-243X 10.1063/1.56269
-
Marzari, N., and D. Vanderbilt, 1998, AIP Conf. Proc. 436, 146. APCPCS 0094-243X 10.1063/1.56269
-
(1998)
AIP Conf. Proc.
, vol.436
, pp. 146
-
-
Marzari, N.1
Vanderbilt, D.2
-
275
-
-
0000256223
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.79.1337
-
Marzari, N., D. Vanderbilt, and M.C. Payne, 1997, Phys. Rev. Lett. 79, 1337. PRLTAO 0031-9007 10.1103/PhysRevLett.79.1337
-
(1997)
Phys. Rev. Lett.
, vol.79
, pp. 1337
-
-
Marzari, N.1
Vanderbilt, D.2
Payne, M.C.3
-
276
-
-
77958048834
-
-
Wiley-VCH, Weinheim).
-
Matta, C.F., R.J. Boyd, and A. Becke, 2007, Eds., The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design (Wiley-VCH, Weinheim).
-
(2007)
The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design
-
-
Matta, C.F.1
Boyd, R.J.2
Becke, A.3
-
277
-
-
33645704666
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.47.9973
-
Mauri, F., G. Galli, and R. Car, 1993, Phys. Rev. B PRBMDO 0163-1829 47, 9973. 10.1103/PhysRevB.47.9973
-
(1993)
Phys. Rev. B
, vol.47
, pp. 9973
-
-
Mauri, F.1
Galli, G.2
Car, R.3
-
278
-
-
0001109404
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.77.5300
-
Mauri, F., B.G. Pfrommer, and S.G. Louie, 1996, Phys. Rev. Lett. 77, 5300. PRLTAO 0031-9007 10.1103/PhysRevLett.77.5300
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 5300
-
-
Mauri, F.1
Pfrommer, B.G.2
Louie, S.G.3
-
279
-
-
6144221790
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.77.1151
-
Mauri, F., O. Zakharov, S. de Gironcoli, S.G. Louie, and M.L. Cohen, 1996, Phys. Rev. Lett. 77, 1151. PRLTAO 0031-9007 10.1103/PhysRevLett.77.1151
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 1151
-
-
Mauri, F.1
Zakharov, O.2
De Gironcoli, S.3
Louie, S.G.4
Cohen, M.L.5
-
280
-
-
0001173350
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.61.5223
-
Mazin, I.I., D.A. Papaconstantopoulos, and D.J. Singh, 2000, Phys. Rev. B PRBMDO 0163-1829 61, 5223. 10.1103/PhysRevB.61.5223
-
(2000)
Phys. Rev. B
, vol.61
, pp. 5223
-
-
Mazin, I.I.1
Papaconstantopoulos, D.A.2
Singh, D.J.3
-
281
-
-
39649104365
-
-
MOPHAM 0026-8976 10.1080/00268970701364938
-
McGrath, M.J., J.I. Siepmann, I.F.W. Kuo, and C.J. Mundy, 2007, Mol. Phys. 105, 1411. MOPHAM 0026-8976 10.1080/00268970701364938
-
(2007)
Mol. Phys.
, vol.105
, pp. 1411
-
-
McGrath, M.J.1
Siepmann, J.I.2
Kuo, I.F.W.3
Mundy, C.J.4
-
282
-
-
33751233293
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.42.6268
-
McMahan, A.K., J.F. Annett, and R.M. Martin, 1990, Phys. Rev. B PRBMDO 0163-1829 42, 6268. 10.1103/PhysRevB.42.6268
-
(1990)
Phys. Rev. B
, vol.42
, pp. 6268
-
-
McMahan, A.K.1
Annett, J.F.2
Martin, R.M.3
-
283
-
-
0011407476
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.32.335
-
McWeeny, R., 1960, Rev. Mod. Phys. 32, 335. RMPHAT 0034-6861 10.1103/RevModPhys.32.335
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 335
-
-
McWeeny, R.1
-
284
-
-
0035148077
-
1-x
-
DOI 10.1016/S0038-1098(00)00473-7
-
Meregalli, V., and M. Parrinello, 2001, Solid State Commun. 117, 441. SSCOA4 0038-1098 10.1016/S0038-1098(00)00473-7 (Pubitemid 32092830)
-
(2001)
Solid State Communications
, vol.117
, Issue.7
, pp. 441-444
-
-
Meregalli, V.1
Parrinello, M.2
-
285
-
-
0036151743
-
-
BIOJAU 0006-3495 10.1016/S0006-3495(02)75429-5
-
Minehardt, T.J., N. Marzari, R. Cooke, E. Pate, P.A. Kollman, and R. Car, 2002, Biophys. J. 82, 660. BIOJAU 0006-3495 10.1016/S0006-3495(02)75429-5
-
(2002)
Biophys. J.
, vol.82
, pp. 660
-
-
Minehardt, T.J.1
Marzari, N.2
Cooke, R.3
Pate, E.4
Kollman, P.A.5
Car, R.6
-
286
-
-
40849104936
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.085122
-
Miyake, T., and F. Aryasetiawan, 2008, Phys. Rev. B PRBMDO 1098-0121 77, 085122. 10.1103/PhysRevB.77.085122
-
(2008)
Phys. Rev. B
, vol.77
, pp. 085122
-
-
Miyake, T.1
Aryasetiawan, F.2
-
287
-
-
71449127106
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.80.155134
-
Miyake, T., F. Aryasetiawan, and M. Imada, 2009, Phys. Rev. B PRBMDO 1098-0121 80, 155134. 10.1103/PhysRevB.80.155134
-
(2009)
Phys. Rev. B
, vol.80
, pp. 155134
-
-
Miyake, T.1
Aryasetiawan, F.2
Imada, M.3
-
288
-
-
33845796556
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.74.245213
-
Miyake, T., P.H. Zhang, M.L. Cohen, and S.G. Louie, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 245213. 10.1103/PhysRevB.74.245213
-
(2006)
Phys. Rev. B
, vol.74
, pp. 245213
-
-
Miyake, T.1
Zhang, P.H.2
Cohen, M.L.3
Louie, S.G.4
-
289
-
-
0033335655
-
Localized function method for modeling defect modes in 2-D photonic crystals
-
DOI 10.1109/50.802997
-
Mogilevtsev, D., T.A. Birks, and P.S. Russell, 1999, J. Lightwave Technol. JLTEDG 0733-8724 17, 2078. 10.1109/50.802997 (Pubitemid 30518950)
-
(1999)
Journal of Lightwave Technology
, vol.17
, Issue.11
, pp. 2078-2081
-
-
Mogilevtsev, D.1
Birks, T.A.2
Russell, P.St.J.3
-
290
-
-
0035932171
-
First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters
-
DOI 10.1063/1.1345497
-
Molteni, C., R. Martonak, and M. Parrinello, 2001, J. Chem. Phys. 114, 5358. JCPSA6 0021-9606 10.1063/1.1345497 (Pubitemid 32380688)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.12
, pp. 5358-5365
-
-
Molteni, C.1
Martonak, R.2
Parrinello, M.3
-
291
-
-
41949121296
-
Localization and delocalization errors in density functional theory and implications for band-gap prediction
-
DOI 10.1103/PhysRevLett.100.146401
-
Mori-Sánchez, P., A.J. Cohen, and W. Yang, 2008, Phys. Rev. Lett. 100, 146401. PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401 (Pubitemid 351514277)
-
(2008)
Physical Review Letters
, vol.100
, Issue.14
, pp. 146401
-
-
Mori-Sanchez, P.1
Cohen, A.J.2
Yang, W.3
-
292
-
-
33644584452
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.78.179
-
Morsch, O., and M. Oberthaler, 2006, Rev. Mod. Phys. 78, 179. RMPHAT 0034-6861 10.1103/RevModPhys.78.179
-
(2006)
Rev. Mod. Phys.
, vol.78
, pp. 179
-
-
Morsch, O.1
Oberthaler, M.2
-
293
-
-
41949118958
-
-
CPHCBZ 0010-4655 10.1016/j.cpc.2007.11.016
-
Mostofi, A.A., J.R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, 2008, Comput. Phys. Commun. 178, 685. CPHCBZ 0010-4655 10.1016/j.cpc.2007.11.016
-
(2008)
Comput. Phys. Commun.
, vol.178
, pp. 685
-
-
Mostofi, A.A.1
Yates, J.R.2
Lee, Y.-S.3
Souza, I.4
Vanderbilt, D.5
Marzari, N.6
-
294
-
-
11644266970
-
-
JCPSA6 0021-9606 10.1063/1.1740588
-
Mulliken, R.S., 1955, J. Chem. Phys. 23, 1833. JCPSA6 0021-9606 10.1063/1.1740588
-
(1955)
J. Chem. Phys.
, vol.23
, pp. 1833
-
-
Mulliken, R.S.1
-
295
-
-
33646448578
-
-
CHREAY 0009-2665 10.1021/cr040375t
-
Mundy, C.J., and I.F.W. Kuo, 2006, Chem. Rev. 106, 1282. CHREAY 0009-2665 10.1021/cr040375t
-
(2006)
Chem. Rev.
, vol.106
, pp. 1282
-
-
Mundy, C.J.1
Kuo, I.F.W.2
-
296
-
-
63249126287
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.100102
-
Murray, E.D., and D. Vanderbilt, 2009, Phys. Rev. B PRBMDO 1098-0121 79, 100102. 10.1103/PhysRevB.79.100102
-
(2009)
Phys. Rev. B
, vol.79
, pp. 100102
-
-
Murray, E.D.1
Vanderbilt, D.2
-
297
-
-
77953235582
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.82.1539
-
Nagaosa, N., J. Sinova, S. Onoda, A.H. MacDonald, and N.P. Ong, 2010, Rev. Mod. Phys. 82, 1539. RMPHAT 0034-6861 10.1103/RevModPhys.82.1539
-
(2010)
Rev. Mod. Phys.
, vol.82
, pp. 1539
-
-
Nagaosa, N.1
Sinova, J.2
Onoda, S.3
MacDonald, A.H.4
Ong, N.P.5
-
298
-
-
33845803184
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.74.235113
-
Nakamura, K., R. Arita, Y. Yoshimoto, and S. Tsuneyuki, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 235113. 10.1103/PhysRevB.74.235113
-
(2006)
Phys. Rev. B
, vol.74
, pp. 235113
-
-
Nakamura, K.1
Arita, R.2
Yoshimoto, Y.3
Tsuneyuki, S.4
-
299
-
-
29744439207
-
Collective polarization effects in β-polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene
-
DOI 10.1103/PhysRevB.72.115210, 115210
-
Nakhmanson, S.M., M.B. Nardelli, and J. Bernholc, 2005, Phys. Rev. B PRBMDO 1098-0121 72, 115210. 10.1103/PhysRevB.72.115210 (Pubitemid 43029117)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.72
, Issue.11
, pp. 1-8
-
-
Nakhmanson, S.M.1
Nardelli, M.B.2
Bernholc, J.3
-
300
-
-
4243888291
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.60.7828
-
Nardelli, M.B., 1999, Phys. Rev. B PRBMDO 0163-1829 60, 7828. 10.1103/PhysRevB.60.7828
-
(1999)
Phys. Rev. B
, vol.60
, pp. 7828
-
-
Nardelli, M.B.1
-
301
-
-
66049105519
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.217601
-
Naumov, I., A.M. Bratkovsky, and V. Ranjan, 2009, Phys. Rev. Lett. 102, 217601. PRLTAO 0031-9007 10.1103/PhysRevLett.102.217601
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 217601
-
-
Naumov, I.1
Bratkovsky, A.M.2
Ranjan, V.3
-
302
-
-
0002438025
-
-
CMPHAY 0010-3616 10.1007/BF01206052
-
Nenciu, G., 1983, Commun. Math. Phys. 91, 81. CMPHAY 0010-3616 10.1007/BF01206052
-
(1983)
Commun. Math. Phys.
, vol.91
, pp. 81
-
-
Nenciu, G.1
-
303
-
-
12044249741
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.63.91
-
Nenciu, G., 1991, Rev. Mod. Phys. 63, 91. RMPHAT 0034-6861 10.1103/RevModPhys.63.91
-
(1991)
Rev. Mod. Phys.
, vol.63
, pp. 91
-
-
Nenciu, G.1
-
304
-
-
0000127683
-
-
MPLBET 0217-9849 10.1142/S0217984991001155
-
Niu, Q., 1991, Mod. Phys. Lett. B 05, 923. MPLBET 0217-9849 10.1142/S0217984991001155
-
(1991)
Mod. Phys. Lett. B
, vol.5
, pp. 923
-
-
Niu, Q.1
-
305
-
-
0036147401
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.65.014111
-
Noel, Y., C.M. Zicovich-Wilson, B. Civalleri, P. D'Arco, and R. Dovesi, 2001, Phys. Rev. B PRBMDO 0163-1829 65, 014111. 10.1103/PhysRevB.65.014111
-
(2001)
Phys. Rev. B
, vol.65
, pp. 014111
-
-
Noel, Y.1
Zicovich-Wilson, C.M.2
Civalleri, B.3
D'Arco, P.4
Dovesi, R.5
-
306
-
-
44349168897
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.180507
-
Noffsinger, J., F. Giustino, S.G. Louie, and M.L. Cohen, 2008, Phys. Rev. B PRBMDO 1098-0121 77, 180507. 10.1103/PhysRevB.77.180507
-
(2008)
Phys. Rev. B
, vol.77
, pp. 180507
-
-
Noffsinger, J.1
Giustino, F.2
Louie, S.G.3
Cohen, M.L.4
-
307
-
-
64149113484
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.104511
-
Noffsinger, J., F. Giustino, S.G. Louie, and M.L. Cohen, 2009, Phys. Rev. B PRBMDO 1098-0121 79, 104511. 10.1103/PhysRevB.79.104511
-
(2009)
Phys. Rev. B
, vol.79
, pp. 104511
-
-
Noffsinger, J.1
Giustino, F.2
Louie, S.G.3
Cohen, M.L.4
-
308
-
-
77957900972
-
-
CPHCBZ 0010-4655 10.1016/j.cpc.2010.08.027
-
Noffsinger, J., F. Giustino, B.D. Malone, C.-H. Park, S.G. Louie, and M.L. Cohen, 2010, Comput. Phys. Commun. 181, 2140. CPHCBZ 0010-4655 10.1016/j.cpc.2010.08.027
-
(2010)
Comput. Phys. Commun.
, vol.181
, pp. 2140
-
-
Noffsinger, J.1
Giustino, F.2
Malone, B.D.3
Park, C.-H.4
Louie, S.G.5
Cohen, M.L.6
-
309
-
-
84860197663
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.108.167402
-
Noffsinger, J., E. Kioupakis, C.G.V. de Walle, S.G. Louie, and M.L. Cohen, 2012, Phys. Rev. Lett. 108, 167402. PRLTAO 0031-9007 10.1103/PhysRevLett. 108.167402
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 167402
-
-
Noffsinger, J.1
Kioupakis, E.2
De Walle, C.G.V.3
Louie, S.G.4
Cohen, M.L.5
-
310
-
-
0034900723
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.63.155107
-
Nunes, R.W., and X. Gonze, 2001, Phys. Rev. B PRBMDO 0163-1829 63, 155107. 10.1103/PhysRevB.63.155107
-
(2001)
Phys. Rev. B
, vol.63
, pp. 155107
-
-
Nunes, R.W.1
Gonze, X.2
-
311
-
-
0001094146
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.73.712
-
Nunes, R.W., and D. Vanderbilt, 1994, Phys. Rev. Lett. 73, 712. PRLTAO 0031-9007 10.1103/PhysRevLett.73.712
-
(1994)
Phys. Rev. Lett.
, vol.73
, pp. 712
-
-
Nunes, R.W.1
Vanderbilt, D.2
-
312
-
-
1642364755
-
-
JPCAFH 1089-5639 10.1021/jp0368381
-
Odelius, M., B. Kirchner, and J. Hutter, 2004, J. Phys. Chem. A 108, 2044. JPCAFH 1089-5639 10.1021/jp0368381
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2044
-
-
Odelius, M.1
Kirchner, B.2
Hutter, J.3
-
313
-
-
67749086565
-
-
JACSAT 0002-7863 10.1021/ja807622w
-
Ogitsu, T., F. Gygi, J. Reed, Y. Motome, E. Schwegler, and G. Galli, 2009, J. Am. Chem. Soc. 131, 1903. JACSAT 0002-7863 10.1021/ja807622w
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 1903
-
-
Ogitsu, T.1
Gygi, F.2
Reed, J.3
Motome, Y.4
Schwegler, E.5
Galli, G.6
-
314
-
-
84863116267
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.108.067402
-
Okada, J.T., 2012, Phys. Rev. Lett. 108, 067402. PRLTAO 0031-9007 10.1103/PhysRevLett.108.067402
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 067402
-
-
Okada, J.T.1
-
315
-
-
84868271838
-
-
OpenMX, 2011, http://www.openmx-square.org.
-
(2011)
-
-
-
316
-
-
33744671412
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.48.14646
-
Ordejón, P., D. Drabold, M.P. Grumbach, and R.M. Martin, 1993, Phys. Rev. B PRBMDO 0163-1829 48, 14646. 10.1103/PhysRevB.48.14646
-
(1993)
Phys. Rev. B
, vol.48
, pp. 14646
-
-
Ordejón, P.1
Drabold, D.2
Grumbach, M.P.3
Martin, R.M.4
-
317
-
-
77957584703
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.081102
-
O'Regan, D.D., N.D.M. Hine, M.C. Payne, and A.A. Mostofi, 2010, Phys. Rev. B PRBMDO 1098-0121 82, 081102(R). 10.1103/PhysRevB.82.081102
-
(2010)
Phys. Rev. B
, vol.82
-
-
O'Regan, D.D.1
Hine, N.D.M.2
Payne, M.C.3
Mostofi, A.A.4
-
318
-
-
79961217437
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.245124
-
O'Regan, D.D., M.C. Payne, and A.A. Mostofi, 2011, Phys. Rev. B PRBMDO 1098-0121 83, 245124. 10.1103/PhysRevB.83.245124
-
(2011)
Phys. Rev. B
, vol.83
, pp. 245124
-
-
O'Regan, D.D.1
Payne, M.C.2
Mostofi, A.A.3
-
319
-
-
84861665327
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.193101
-
O'Regan, D.D., M.C. Payne, and A.A. Mostofi, 2012, Phys. Rev. B PRBMDO 1098-0121 85, 193101. 10.1103/PhysRevB.85.193101
-
(2012)
Phys. Rev. B
, vol.85
, pp. 193101
-
-
O'Regan, D.D.1
Payne, M.C.2
Mostofi, A.A.3
-
320
-
-
0000263265
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.49.14202
-
Ortiz, G., and R.M. Martin, 1994, Phys. Rev. B PRBMDO 0163-1829 49, 14202. 10.1103/PhysRevB.49.14202
-
(1994)
Phys. Rev. B
, vol.49
, pp. 14202
-
-
Ortiz, G.1
Martin, R.M.2
-
321
-
-
45149118254
-
-
JCPSA6 0021-9606 10.1063/1.2936988
-
Pagliai, M., C. Cavazzoni, G. Cardini, G. Erbacci, M. Parrinello, and V. Schettino, 2008, J. Chem. Phys. 128, 224514. JCPSA6 0021-9606 10.1063/1.2936988
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 224514
-
-
Pagliai, M.1
Cavazzoni, C.2
Cardini, G.3
Erbacci, G.4
Parrinello, M.5
Schettino, V.6
-
322
-
-
34748863542
-
-
1424-0637 10.1007/s00023-007-0326-8
-
Panati, G., 2007, Ann. Inst. Henri Poincaré 1424-0637 8, 995. 10.1007/s00023-007-0326-8
-
(2007)
Ann. Inst. Henri Poincaré
, vol.8
, pp. 995
-
-
Panati, G.1
-
324
-
-
34548250859
-
Velocity renormalization and carrier lifetime in graphene from the electron-phonon interaction
-
DOI 10.1103/PhysRevLett.99.086804
-
Park, C.H., F. Giustino, M.L. Cohen, and S.G. Louie, 2007, Phys. Rev. Lett. 99, 086804. PRLTAO 0031-9007 10.1103/PhysRevLett.99.086804 (Pubitemid 47330790)
-
(2007)
Physical Review Letters
, vol.99
, Issue.8
, pp. 086804
-
-
Park, C.-H.1
Giustino, F.2
Cohen, M.L.3
Louie, S.G.4
-
325
-
-
61349120671
-
-
NALEFD 1530-6984 10.1021/nl801884n
-
Park, C.H., F. Giustino, M.L. Cohen, and S.G. Louie, 2008, Nano Lett. 8, 4229. NALEFD 1530-6984 10.1021/nl801884n
-
(2008)
Nano Lett.
, vol.8
, pp. 4229
-
-
Park, C.H.1
Giustino, F.2
Cohen, M.L.3
Louie, S.G.4
-
326
-
-
84868271833
-
-
Park, C.-H., A. Ferretti, I. Dabo, N. Poilvert, and N. Marzari, 2011, arXiv:1108.5726
-
Park, C.-H., A. Ferretti, I. Dabo, N. Poilvert, and N. Marzari, 2011, arXiv:1108.5726.
-
-
-
-
327
-
-
61349090534
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.076803
-
Park, C.-H., F. Giustino, C.D. Spataru, M.L. Cohen, and S.G. Louie, 2009, Phys. Rev. Lett. 102, 076803. PRLTAO 0031-9007 10.1103/PhysRevLett.102.076803
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 076803
-
-
Park, C.-H.1
Giustino, F.2
Spataru, C.D.3
Cohen, M.L.4
Louie, S.G.5
-
328
-
-
0346249890
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.68.174302
-
Pasquarello, A., and R. Resta, 2003, Phys. Rev. B PRBMDO 0163-1829 68, 174302. 10.1103/PhysRevB.68.174302
-
(2003)
Phys. Rev. B
, vol.68
, pp. 174302
-
-
Pasquarello, A.1
Resta, R.2
-
330
-
-
11944256577
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.64.1045
-
Payne, M.C., M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, 1992, Rev. Mod. Phys. 64, 1045. RMPHAT 0034-6861 10.1103/RevModPhys.64.1045
-
(1992)
Rev. Mod. Phys.
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
331
-
-
79551633029
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.045306
-
Peelaers, H., B. Partoens, M. Giantomassi, T. Rangel, E. Goossens, G.-M. Rignanese, X. Gonze, and F.M. Peeters, 2011, Phys. Rev. B PRBMDO 1098-0121 83, 045306. 10.1103/PhysRevB.83.045306
-
(2011)
Phys. Rev. B
, vol.83
, pp. 045306
-
-
Peelaers, H.1
Partoens, B.2
Giantomassi, M.3
Rangel, T.4
Goossens, E.5
Rignanese, G.-M.6
Gonze, X.7
Peeters, F.M.8
-
332
-
-
0000796596
-
-
JCOMEL 0953-8984 10.1088/0953-8984/8/9/003
-
Pendry, J.B., 1996, J. Phys. Condens. Matter JCOMEL 0953-8984 8, 1085. 10.1088/0953-8984/8/9/003
-
(1996)
J. Phys. Condens. Matter
, vol.8
, pp. 1085
-
-
Pendry, J.B.1
-
333
-
-
4944261021
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.69.2772
-
Pendry, J.B., and A. Mackinnon, 1992, Phys. Rev. Lett. 69, 2772. PRLTAO 0031-9007 10.1103/PhysRevLett.69.2772
-
(1992)
Phys. Rev. Lett.
, vol.69
, pp. 2772
-
-
Pendry, J.B.1
MacKinnon, A.2
-
334
-
-
0001132752
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
-
Perdew, J.P., R.G. Parr, M. Levy, and J.J.L. Balduz, 1982, Phys. Rev. Lett. 49, 1691. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz, J.J.L.4
-
335
-
-
26144450583
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
-
Perdew, J.P., and A. Zunger, 1981, Phys. Rev. B PRBMDO 0163-1829 23, 5048. 10.1103/PhysRevB.23.5048
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
336
-
-
0035850539
-
Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site
-
DOI 10.1021/ja003145e
-
Piana, S., D. Sebastiani, P. Carloni, and M. Parrinello, 2001, J. Am. Chem. Soc. 123, 8730. JACSAT 0002-7863 10.1021/ja003145e (Pubitemid 32852673)
-
(2001)
Journal of the American Chemical Society
, vol.123
, Issue.36
, pp. 8730-8737
-
-
Piana, S.1
Sebastiani, D.2
Carloni, P.3
Parrinello, M.4
-
337
-
-
0034900588
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.63.245101
-
Pickard, C.J., and F. Mauri, 2001, Phys. Rev. B PRBMDO 0163-1829 63, 245101. 10.1103/PhysRevB.63.245101
-
(2001)
Phys. Rev. B
, vol.63
, pp. 245101
-
-
Pickard, C.J.1
Mauri, F.2
-
338
-
-
56449103276
-
-
JCOMEL 0953-8984 10.1088/0953-8984/20/43/434208
-
Picozzi, S., K. Yamauchi, I.A. Sergienko, C. Sen, B. Sanyal, and E. Dagotto, 2008, J. Phys. Condens. Matter JCOMEL 0953-8984 20, 434208. 10.1088/0953-8984/20/43/434208
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 434208
-
-
Picozzi, S.1
Yamauchi, K.2
Sergienko, I.A.3
Sen, C.4
Sanyal, B.5
Dagotto, E.6
-
339
-
-
3142753249
-
-
JCPSA6 0021-9606 10.1063/1.456588
-
Pipek, J., and P.G. Mezey, 1989, J. Chem. Phys. 90, 4916. JCPSA6 0021-9606 10.1063/1.456588
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 4916
-
-
Pipek, J.1
Mezey, P.G.2
-
340
-
-
22944484705
-
Local-MP2 electron correlation method for nonconducting crystals
-
DOI 10.1063/1.1857479, 094113
-
Pisani, C., M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson, and M. Schutz, 2005, J. Chem. Phys. 122, 094113. JCPSA6 0021-9606 10.1063/1.1857479 (Pubitemid 41042129)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.9
, pp. 1-12
-
-
Pisani, C.1
Busso, M.2
Capecchi, G.3
Casassa, S.4
Dovesi, R.5
Maschio, L.6
Zicovich-Wilson, C.7
Schutz, M.8
-
341
-
-
1642345093
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.65.184422
-
Posternak, M., A. Baldereschi, S. Massidda, and N. Marzari, 2002, Phys. Rev. B PRBMDO 0163-1829 65, 184422. 10.1103/PhysRevB.65.184422
-
(2002)
Phys. Rev. B
, vol.65
, pp. 184422
-
-
Posternak, M.1
Baldereschi, A.2
Massidda, S.3
Marzari, N.4
-
342
-
-
33748998237
-
Wannier functions and Born charge tensors of brookite Ti O2
-
DOI 10.1103/PhysRevB.74.125113
-
Posternak, M., A. Baldereschi, E.J. Walter, and H. Krakauer, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 125113. 10.1103/PhysRevB.74.125113 (Pubitemid 44455078)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.12
, pp. 125113
-
-
Posternak, M.1
Baldereschi, A.2
Walter, E.J.3
Krakauer, H.4
-
343
-
-
34547576553
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.50.8911
-
Posternak, M., R. Resta, and A. Baldereschi, 1994, Phys. Rev. B PRBMDO 0163-1829 50, 8911. 10.1103/PhysRevB.50.8911
-
(1994)
Phys. Rev. B
, vol.50
, pp. 8911
-
-
Posternak, M.1
Resta, R.2
Baldereschi, A.3
-
344
-
-
0005279143
-
-
PHRVAO 0031-899X 10.1103/PhysRev.187.1077
-
Pytte, E., and J. Feder, 1969, Phys. Rev. 187, 1077. PHRVAO 0031-899X 10.1103/PhysRev.187.1077
-
(1969)
Phys. Rev.
, vol.187
, pp. 1077
-
-
Pytte, E.1
Feder, J.2
-
345
-
-
57249108445
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.78.195424
-
Qi, X.-L., T.L. Hughes, and S.-C. Zhang, 2008, Phys. Rev. B PRBMDO 1098-0121 78, 195424. 10.1103/PhysRevB.78.195424
-
(2008)
Phys. Rev. B
, vol.78
, pp. 195424
-
-
Qi, X.-L.1
Hughes, T.L.2
Zhang, S.-C.3
-
346
-
-
78649735182
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.195442
-
Qian, X., J. Li, and S. Yip, 2010, Phys. Rev. B PRBMDO 1098-0121 82, 195442. 10.1103/PhysRevB.82.195442
-
(2010)
Phys. Rev. B
, vol.82
, pp. 195442
-
-
Qian, X.1
Li, J.2
Yip, S.3
-
347
-
-
58149267710
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.78.245112
-
Qian, X.F., J. Li, L. Qi, C.Z. Wang, T.L. Chan, Y.X. Yao, K.M. Ho, and S. Yip, 2008, Phys. Rev. B PRBMDO 1098-0121 78, 245112. 10.1103/PhysRevB.78.245112
-
(2008)
Phys. Rev. B
, vol.78
, pp. 245112
-
-
Qian, X.F.1
Li, J.2
Qi, L.3
Wang, C.Z.4
Chan, T.L.5
Yao, Y.X.6
Ho, K.M.7
Yip, S.8
-
348
-
-
0001458756
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.52.13236
-
Rabe, K.M., and U.V. Waghmare, 1995, Phys. Rev. B PRBMDO 0163-1829 52, 13236. 10.1103/PhysRevB.52.13236
-
(1995)
Phys. Rev. B
, vol.52
, pp. 13236
-
-
Rabe, K.M.1
Waghmare, U.V.2
-
349
-
-
77954056783
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.125409
-
Rasuli, R., H. Rafii-Tabar, and A.I. Zad, 2010, Phys. Rev. B PRBMDO 1098-0121 81, 125409. 10.1103/PhysRevB.81.125409
-
(2010)
Phys. Rev. B
, vol.81
, pp. 125409
-
-
Rasuli, R.1
Rafii-Tabar, H.2
Zad, A.I.3
-
350
-
-
0345914815
-
-
JCPSA6 0021-9606 10.1063/1.480490
-
Raugei, S., G. Cardini, and V. Schettino, 1999, J. Chem. Phys. 111, 10887. JCPSA6 0021-9606 10.1063/1.480490
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 10887
-
-
Raugei, S.1
Cardini, G.2
Schettino, V.3
-
351
-
-
0036140587
-
An ab initio study of water molecules in the bromide ion solvation shell
-
DOI 10.1063/1.1421366
-
Raugei, S., and M.L. Klein, 2002, J. Chem. Phys. 116, 196. JCPSA6 0021-9606 10.1063/1.1421366 (Pubitemid 34061814)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.1
, pp. 196-202
-
-
Raugei, S.1
Klein, M.L.2
-
352
-
-
20044382231
-
Optimized nonorthogonal localized orbitals for linear scaling quantum Monte Carlo calculations
-
DOI 10.1103/PhysRevB.71.121105, 121105
-
Reboredo, F.A., and A.J. Williamson, 2005, Phys. Rev. B PRBMDO 1098-0121 71, 121105. 10.1103/PhysRevB.71.121105 (Pubitemid 40771058)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.12
, pp. 1-4
-
-
Reboredo, F.A.1
Williamson, A.J.2
-
353
-
-
0002816014
-
-
FEROA8 0015-0193 10.1080/00150199208016065
-
Resta, R., 1992, Ferroelectrics 136, 51. FEROA8 0015-0193 10.1080/00150199208016065
-
(1992)
Ferroelectrics
, vol.136
, pp. 51
-
-
Resta, R.1
-
354
-
-
12044256522
-
Macroscopic polarization in crystalline dielectrics: The geometric phase approach
-
DOI 10.1103/RevModPhys.66.899
-
Resta, R., 1994, Rev. Mod. Phys. 66, 899. RMPHAT 0034-6861 10.1103/RevModPhys.66.899 (Pubitemid 24821630)
-
(1994)
Reviews of Modern Physics
, vol.66
, Issue.3
, pp. 899
-
-
Resta, R.1
-
355
-
-
0001462282
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.80.1800
-
Resta, R., 1998, Phys. Rev. Lett. 80, 1800. PRLTAO 0031-9007 10.1103/PhysRevLett.80.1800
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 1800
-
-
Resta, R.1
-
356
-
-
0001026310
-
-
JCOMEL 0953-8984 10.1088/0953-8984/12/9/201
-
Resta, R., 2000, J. Phys. Condens. Matter JCOMEL 0953-8984 12, R107. 10.1088/0953-8984/12/9/201
-
(2000)
J. Phys. Condens. Matter
, vol.12
, pp. 107
-
-
Resta, R.1
-
357
-
-
0037182182
-
Why are insulators insulating and metals conducting?
-
DOI 10.1088/0953-8984/14/20/201, PII S0953898402234578
-
Resta, R., 2002, J. Phys. Condens. Matter JCOMEL 0953-8984 14, R625. 10.1088/0953-8984/14/20/201 (Pubitemid 34586277)
-
(2002)
Journal of Physics Condensed Matter
, vol.14
, Issue.20
-
-
Resta, R.1
-
358
-
-
34547555169
-
-
JCPSA6 0021-9606 10.1063/1.2176604
-
Resta, R., 2006, J. Chem. Phys. 124, 104104. JCPSA6 0021-9606 10.1063/1.2176604
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 104104
-
-
Resta, R.1
-
359
-
-
77949406339
-
-
JCOMEL 0953-8984 10.1088/0953-8984/22/12/123201
-
Resta, R., 2010, J. Phys. Condens. Matter JCOMEL 0953-8984 22, 123201. 10.1088/0953-8984/22/12/123201
-
(2010)
J. Phys. Condens. Matter
, vol.22
, pp. 123201
-
-
Resta, R.1
-
360
-
-
0000991556
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.82.370
-
Resta, R., and S. Sorella, 1999, Phys. Rev. Lett. 82, 370. PRLTAO 0031-9007 10.1103/PhysRevLett.82.370
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 370
-
-
Resta, R.1
Sorella, S.2
-
361
-
-
34547607921
-
-
edited by C. Ahn and K.M. Rabe, Topics in Applied Physics Vol. Springer-Verlag, Berlin), p.
-
Resta, R., and D. Vanderbilt, 2007, in Physics of Ferroelectrics: A Modern Perspective, edited by, C. Ahn, and, K.M. Rabe, Topics in Applied Physics Vol. 105 (Springer-Verlag, Berlin), p. 31.
-
(2007)
Physics of Ferroelectrics: A Modern Perspective
, vol.105
, pp. 31
-
-
Resta, R.1
Vanderbilt, D.2
-
362
-
-
43049137375
-
Designing real nanotube-based gas sensors
-
DOI 10.1103/PhysRevLett.100.176803
-
Rocha, A.R., M. Rossi, A. Fazzio, and A.J.R. da Silva, 2008, Phys. Rev. Lett. 100, 176803. PRLTAO 0031-9007 10.1103/PhysRevLett.100.176803 (Pubitemid 351623400)
-
(2008)
Physical Review Letters
, vol.100
, Issue.17
, pp. 176803
-
-
Rocha, A.R.1
Rossi, M.2
Fazzio, A.3
Da Silva, A.J.R.4
-
363
-
-
69449105558
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.103.097203
-
Roman, E., Y. Mokrousov, and I. Souza, 2009, Phys. Rev. Lett. 103, 097203. PRLTAO 0031-9007 10.1103/PhysRevLett.103.097203
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 097203
-
-
Roman, E.1
Mokrousov, Y.2
Souza, I.3
-
364
-
-
0034342012
-
-
PSSBBD 0370-1972 10.1002/1521-3951(200007)220:1<703::AID-PSSB703>3. 0.CO;2-0
-
Romero, A.H., P.L. Silvestrelli, and M. Parrinello, 2000, Phys. Status Solidi B 220, 703. PSSBBD 0370-1972 10.1002/1521-3951(200007)220:1<703::AID- PSSB703>3.0.CO;2-0
-
(2000)
Phys. Status Solidi B
, vol.220
, pp. 703
-
-
Romero, A.H.1
Silvestrelli, P.L.2
Parrinello, M.3
-
365
-
-
0035396793
-
h
-
DOI 10.1063/1.1372183
-
Romero, A.H., P.L. Silvestrelli, and M. Parrinello, 2001, J. Chem. Phys. 115, 115. JCPSA6 0021-9606 10.1063/1.1372183 (Pubitemid 32639800)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.1
, pp. 115-123
-
-
Romero, A.H.1
Silvestrelli, P.L.2
Parrinello, M.3
-
366
-
-
77950229768
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.104.138301
-
Rotenberg, B., M. Salanne, C. Simon, and R. Vuilleumier, 2010, Phys. Rev. Lett. 104, 138301. PRLTAO 0031-9007 10.1103/PhysRevLett.104.138301
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 138301
-
-
Rotenberg, B.1
Salanne, M.2
Simon, C.3
Vuilleumier, R.4
-
367
-
-
0000466475
-
-
JCPSA6 0021-9606 10.1063/1.476481
-
Rowley, A.J., P. Jemmer, M. Wilson, and P.A. Madden, 1998, J. Chem. Phys. 108, 10209. JCPSA6 0021-9606 10.1063/1.476481
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 10209
-
-
Rowley, A.J.1
Jemmer, P.2
Wilson, M.3
Madden, P.A.4
-
368
-
-
1842579959
-
-
JCPSA6 0021-9606 10.1063/1.1644800
-
Sagui, C., P. Pomorski, T.A. Darden, and C. Roland, 2004, J. Chem. Phys. 120, 4530. JCPSA6 0021-9606 10.1063/1.1644800
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 4530
-
-
Sagui, C.1
Pomorski, P.2
Darden, T.A.3
Roland, C.4
-
370
-
-
0001011326
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.53.2044
-
Saito, R., G. Dresselhaus, and M.S. Dresselhaus, 1996, Phys. Rev. B PRBMDO 0163-1829 53, 2044. 10.1103/PhysRevB.53.2044
-
(1996)
Phys. Rev. B
, vol.53
, pp. 2044
-
-
Saito, R.1
Dresselhaus, G.2
Dresselhaus, M.S.3
-
371
-
-
77955130180
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.105.057003
-
Sakakibara, H., H. Usui, K. Kuroki, R. Arita, and H. Aoki, 2010, Phys. Rev. Lett. 105, 057003. PRLTAO 0031-9007 10.1103/PhysRevLett.105.057003
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 057003
-
-
Sakakibara, H.1
Usui, H.2
Kuroki, K.3
Arita, R.4
Aoki, H.5
-
372
-
-
58149343848
-
-
JCOMEL 0953-8984 10.1088/0953-8984/20/49/494207
-
Salanne, M., R. Vuilleumier, P.A. Madden, C. Simon, P. Turq, and B. Guillot, 2008, J. Phys. Condens. Matter JCOMEL 0953-8984 20, 494207. 10.1088/0953-8984/20/49/494207
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 494207
-
-
Salanne, M.1
Vuilleumier, R.2
Madden, P.A.3
Simon, C.4
Turq, P.5
Guillot, B.6
-
373
-
-
0042261870
-
-
PPCPFQ 1463-9076 10.1039/b304537d
-
Salvador, P., J.E. Curtis, D.J. Tobias, and P. Jungwirth, 2003, Phys. Chem. Chem. Phys. 5, 3752. PPCPFQ 1463-9076 10.1039/b304537d
-
(2003)
Phys. Chem. Chem. Phys.
, vol.5
, pp. 3752
-
-
Salvador, P.1
Curtis, J.E.2
Tobias, D.J.3
Jungwirth, P.4
-
374
-
-
0029378786
-
-
SSCOA4 0038-1098 10.1016/0038-1098(95)00341-X
-
Sánchez-Portal, D., E. Artacho, and J. Soler, 1995, Solid State Commun. 95, 685. SSCOA4 0038-1098 10.1016/0038-1098(95)00341-X
-
(1995)
Solid State Commun.
, vol.95
, pp. 685
-
-
Sánchez-Portal, D.1
Artacho, E.2
Soler, J.3
-
375
-
-
0033898544
-
Electron localization at metal surfaces
-
DOI 10.1016/S0039-6028(00)00057-1
-
Santis, L.D., and R. Resta, 2000, Surf. Sci. 450, 126. SUSCAS 0039-6028 10.1016/S0039-6028(00)00057-1 (Pubitemid 30572277)
-
(2000)
Surface Science
, vol.450
, Issue.1
, pp. 126-132
-
-
De Santis, L.1
Resta, R.2
-
376
-
-
77954830360
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.054434
-
Sasioglu, E., A. Schindlmayr, C. Friedrich, F. Freimuth, and S. Blügel, 2010, Phys. Rev. B PRBMDO 1098-0121 81, 054434. 10.1103/PhysRevB.81.054434
-
(2010)
Phys. Rev. B
, vol.81
, pp. 054434
-
-
Sasioglu, E.1
Schindlmayr, A.2
Friedrich, C.3
Freimuth, F.4
Blügel, S.5
-
377
-
-
0023964088
-
-
PSSBBD 0370-1972 10.1002/pssb.2221450221
-
Satpathy, S., and Z. Pawlowska, 1988, Phys. Status Solidi B 145, 555. PSSBBD 0370-1972 10.1002/pssb.2221450221
-
(1988)
Phys. Status Solidi B
, vol.145
, pp. 555
-
-
Satpathy, S.1
Pawlowska, Z.2
-
378
-
-
33745374559
-
-
ACIEAY 0570-0833 10.1002/anie.199201871
-
Savin, A., O. Jepsen, J. Flad, O.K. Andersen, H. Preuss, and H.G. von Schnering, 1992, Angew. Chem., Int. Ed. Engl. 31, 187. ACIEAY 0570-0833 10.1002/anie.199201871
-
(1992)
Angew. Chem., Int. Ed. Engl.
, vol.31
, pp. 187
-
-
Savin, A.1
Jepsen, O.2
Flad, J.3
Andersen, O.K.4
Preuss, H.5
Von Schnering, H.G.6
-
379
-
-
0000874389
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.72.372
-
Savrasov, S.Y., D.Y. Savrasov, and O.K. Andersen, 1994, Phys. Rev. Lett. 72, 372. PRLTAO 0031-9007 10.1103/PhysRevLett.72.372
-
(1994)
Phys. Rev. Lett.
, vol.72
, pp. 372
-
-
Savrasov, S.Y.1
Savrasov, D.Y.2
Andersen, O.K.3
-
380
-
-
0001251163
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.45.10886
-
Schulz, W.W., P.B. Allen, and N. Trivedi, 1992, Phys. Rev. B PRBMDO 0163-1829 45, 10886. 10.1103/PhysRevB.45.10886
-
(1992)
Phys. Rev. B
, vol.45
, pp. 10886
-
-
Schulz, W.W.1
Allen, P.B.2
Trivedi, N.3
-
381
-
-
0036681591
-
Electronic structure calculations of solids using the WIEN2k package for material sciences
-
DOI 10.1016/S0010-4655(02)00206-0, PII S0010465502002060
-
Schwarz, K., P. Blaha, and G.K.H. Madsen, 2002, Comput. Phys. Commun. 147, 71. CPHCBZ 0010-4655 10.1016/S0010-4655(02)00206-0 (Pubitemid 34822669)
-
(2002)
Computer Physics Communications
, vol.147
, Issue.1-2
, pp. 71-76
-
-
Schwarz, K.1
Blaha, P.2
Madsen, G.K.H.3
-
382
-
-
0037532151
-
Conformational dynamics of the dimethyl phosphate anion in solution
-
DOI 10.1016/S0009-2614(01)00604-2, PII S0009261401006042
-
Schwegler, E., G. Galli, and F. Gygi, 2001, Chem. Phys. Lett. 342, 434. CHPLBC 0009-2614 10.1016/S0009-2614(01)00604-2 (Pubitemid 33628315)
-
(2001)
Chemical Physics Letters
, vol.342
, Issue.3-4
, pp. 434-440
-
-
Schwegler, E.1
Galli, G.2
Gygi, F.3
-
383
-
-
0035945145
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.87.265501
-
Schwegler, E., G. Galli, F. Gygi, and R.Q. Hood, 2001, Phys. Rev. Lett. 87, 265501. PRLTAO 0031-9007 10.1103/PhysRevLett.87.265501
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 265501
-
-
Schwegler, E.1
Galli, G.2
Gygi, F.3
Hood, R.Q.4
-
384
-
-
58449114444
-
-
JCPSA6 0021-9606 10.1063/1.3054197
-
Scipioni, R., D.A. Schmidt, and M. Boero, 2009, J. Chem. Phys. 130, 024502. JCPSA6 0021-9606 10.1063/1.3054197
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 024502
-
-
Scipioni, R.1
Schmidt, D.A.2
Boero, M.3
-
385
-
-
0348162673
-
-
MPLBET 0217-9849 10.1142/S0217984903006372
-
Sebastiani, D., 2003, Mod. Phys. Lett. B 17, 1301. MPLBET 0217-9849 10.1142/S0217984903006372
-
(2003)
Mod. Phys. Lett. B
, vol.17
, pp. 1301
-
-
Sebastiani, D.1
-
386
-
-
0036681879
-
NMR chemical shifts in periodic systems from first principles
-
DOI 10.1016/S0010-4655(02)00378-8, PII S0010465502003788
-
Sebastiani, D., G. Goward, I. Schnell, and M. Parrinello, 2002, Comput. Phys. Commun. 147, 707. CPHCBZ 0010-4655 10.1016/S0010-4655(02)00378-8 (Pubitemid 34822804)
-
(2002)
Computer Physics Communications
, vol.147
, Issue.1-2
, pp. 707-710
-
-
Sebastiani, D.1
Goward, G.2
Schnell, I.3
Parrinello, M.4
-
387
-
-
0035868721
-
A new ab-initio approach for NMR chemical shifts in periodic systems
-
DOI 10.1021/jp002807j
-
Sebastiani, D., and M. Parrinello, 2001, J. Phys. Chem. A 105, 1951. JPCAFH 1089-5639 10.1021/jp002807j (Pubitemid 32259487)
-
(2001)
Journal of Physical Chemistry A
, vol.105
, Issue.10
, pp. 1951-1958
-
-
Sebastiani, D.1
Parrinello, M.2
-
388
-
-
77249148394
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.104.076402
-
Seeman, K.M., 2010, Phys. Rev. Lett. 104, 076402. PRLTAO 0031-9007 10.1103/PhysRevLett.104.076402
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 076402
-
-
Seeman, K.M.1
-
389
-
-
0000619518
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.54.16317
-
Segall, M.D., R. Shah, C.J. Pickard, and M.C. Payne, 1996, Phys. Rev. B PRBMDO 0163-1829 54, 16317. 10.1103/PhysRevB.54.16317
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16317
-
-
Segall, M.D.1
Shah, R.2
Pickard, C.J.3
Payne, M.C.4
-
390
-
-
3342947108
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.59.823
-
Selloni, A., P. Carnevali, R. Car, and M. Parrinello, 1987, Phys. Rev. Lett. 59, 823. PRLTAO 0031-9007 10.1103/PhysRevLett.59.823
-
(1987)
Phys. Rev. Lett.
, vol.59
, pp. 823
-
-
Selloni, A.1
Carnevali, P.2
Car, R.3
Parrinello, M.4
-
391
-
-
0035884117
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.64.115202
-
Sgiarovello, C., M. Peressi, and R. Resta, 2001, Phys. Rev. B PRBMDO 0163-1829 64, 115202. 10.1103/PhysRevB.64.115202
-
(2001)
Phys. Rev. B
, vol.64
, pp. 115202
-
-
Sgiarovello, C.1
Peressi, M.2
Resta, R.3
-
392
-
-
65649090279
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.195101
-
Shaltaf, R., T. Rangel, M. Gruning, X. Gonze, G.M. Rignanese, and D.R. Hamann, 2009, Phys. Rev. B PRBMDO 1098-0121 79, 195101. 10.1103/PhysRevB.79. 195101
-
(2009)
Phys. Rev. B
, vol.79
, pp. 195101
-
-
Shaltaf, R.1
Rangel, T.2
Gruning, M.3
Gonze, X.4
Rignanese, G.M.5
Hamann, D.R.6
-
393
-
-
28844476847
-
Intermolecular dynamical charge fluctuations in water: A signature of the H-bond network
-
DOI 10.1103/PhysRevLett.95.187401, 187401
-
Sharma, M., R. Resta, and R. Car, 2005, Phys. Rev. Lett. 95, 187401. PRLTAO 0031-9007 10.1103/PhysRevLett.95.187401 (Pubitemid 41777317)
-
(2005)
Physical Review Letters
, vol.95
, Issue.18
, pp. 1-4
-
-
Sharma, M.1
Resta, R.2
Car, R.3
-
394
-
-
34547268706
-
Dipolar correlations and the dielectric permittivity of water
-
DOI 10.1103/PhysRevLett.98.247401
-
Sharma, M., R. Resta, and R. Car, 2007, Phys. Rev. Lett. 98, 247401. PRLTAO 0031-9007 10.1103/PhysRevLett.98.247401 (Pubitemid 47139864)
-
(2007)
Physical Review Letters
, vol.98
, Issue.24
, pp. 247401
-
-
Sharma, M.1
Resta, R.2
Car, R.3
-
395
-
-
0242414458
-
-
IJQCB2 0020-7608 10.1002/qua.10633
-
Sharma, M., Y.D. Wu, and R. Car, 2003, Int. J. Quantum Chem. 95, 821. IJQCB2 0020-7608 10.1002/qua.10633
-
(2003)
Int. J. Quantum Chem.
, vol.95
, pp. 821
-
-
Sharma, M.1
Wu, Y.D.2
Car, R.3
-
396
-
-
79959326254
-
-
EULEEJ 0295-5075 10.1209/0295-5075/94/67001
-
Shelley, M., and A.A. Mostofi, 2011, Europhys. Lett. 94, 67001. EULEEJ 0295-5075 10.1209/0295-5075/94/67001
-
(2011)
Europhys. Lett.
, vol.94
, pp. 67001
-
-
Shelley, M.1
Mostofi, A.A.2
-
397
-
-
79960068020
-
-
CPHCBZ 0010-4655 10.1016/j.cpc.2011.05.017
-
Shelley, M., N. Poilvert, A.A. Mostofi, and N. Marzari, 2011, Comput. Phys. Commun. 182, 2174. CPHCBZ 0010-4655 10.1016/j.cpc.2011.05.017
-
(2011)
Comput. Phys. Commun.
, vol.182
, pp. 2174
-
-
Shelley, M.1
Poilvert, N.2
Mostofi, A.A.3
Marzari, N.4
-
398
-
-
36048946771
-
Quantum theory of orbital magnetization and its generalization to interacting systems
-
DOI 10.1103/PhysRevLett.99.197202
-
Shi, J., G. Vignale, D. Xiao, and Q. Niu, 2007, Phys. Rev. Lett. 99, 197202. PRLTAO 0031-9007 10.1103/PhysRevLett.99.197202 (Pubitemid 350099146)
-
(2007)
Physical Review Letters
, vol.99
, Issue.19
, pp. 197202
-
-
Shi, J.1
Vignale, G.2
Xiao, D.3
Niu, Q.4
-
399
-
-
33746168594
-
Atomic-scale dielectric permittivity profiles in slabs and multilayers
-
DOI 10.1103/PhysRevB.74.045318
-
Shi, N., and R. Ramprasad, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 045318. 10.1103/PhysRevB.74.045318 (Pubitemid 44087231)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.4
, pp. 045318
-
-
Shi, N.1
Ramprasad, R.2
-
400
-
-
37149054337
-
Local dielectric permittivity of Hf O2 based slabs and stacks: A first principles study
-
DOI 10.1063/1.2822834
-
Shi, N., and R. Ramprasad, 2007, Appl. Phys. Lett. 91, 242906. APPLAB 0003-6951 10.1063/1.2822834 (Pubitemid 350262023)
-
(2007)
Applied Physics Letters
, vol.91
, Issue.24
, pp. 242906
-
-
Shi, N.1
Ramprasad, R.2
-
401
-
-
56249109735
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.78.051602
-
Shotter, M., D. Trypogeorgos, and C. Foot, 2008, Phys. Rev. A 78, 051602. PLRAAN 1050-2947 10.1103/PhysRevA.78.051602
-
(2008)
Phys. Rev. A
, vol.78
, pp. 051602
-
-
Shotter, M.1
Trypogeorgos, D.2
Foot, C.3
-
402
-
-
0000230258
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.59.9703
-
Silvestrelli, P.L., 1999, Phys. Rev. B PRBMDO 0163-1829 59, 9703. 10.1103/PhysRevB.59.9703
-
(1999)
Phys. Rev. B
, vol.59
, pp. 9703
-
-
Silvestrelli, P.L.1
-
403
-
-
38949121770
-
Van der Waals interactions in DFT made easy by wannier dunctions
-
DOI 10.1103/PhysRevLett.100.053002
-
Silvestrelli, P.L., 2008, Phys. Rev. Lett. 100, 053002. PRLTAO 0031-9007 10.1103/PhysRevLett.100.053002 (Pubitemid 351230706)
-
(2008)
Physical Review Letters
, vol.100
, Issue.5
, pp. 053002
-
-
Silvestrelli, P.L.1
-
404
-
-
67649283311
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2009.05.049
-
Silvestrelli, P.L., 2009 a, Chem. Phys. Lett. 475, 285. CHPLBC 0009-2614 10.1016/j.cplett.2009.05.049
-
(2009)
Chem. Phys. Lett.
, vol.475
, pp. 285
-
-
Silvestrelli, P.L.1
-
405
-
-
65649106902
-
-
JPCAFH 1089-5639 10.1021/jp811138n
-
Silvestrelli, P.L., 2009 b, J. Phys. Chem. A 113, 5224. JPCAFH 1089-5639 10.1021/jp811138n
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 5224
-
-
Silvestrelli, P.L.1
-
406
-
-
0000821420
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.62.1596
-
Silvestrelli, P.L., F. Ancilotto, and F. Toigo, 2000, Phys. Rev. B PRBMDO 0163-1829 62, 1596. 10.1103/PhysRevB.62.1596
-
(2000)
Phys. Rev. B
, vol.62
, pp. 1596
-
-
Silvestrelli, P.L.1
Ancilotto, F.2
Toigo, F.3
-
407
-
-
60749123047
-
-
JCPSA6 0021-9606 10.1063/1.3077288
-
Silvestrelli, P.L., K. Benyahia, S. Grubisic, F. Ancilotto, and F. Toigo, 2009, J. Chem. Phys. 130, 074702. JCPSA6 0021-9606 10.1063/1.3077288
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 074702
-
-
Silvestrelli, P.L.1
Benyahia, K.2
Grubisic, S.3
Ancilotto, F.4
Toigo, F.5
-
408
-
-
0032066447
-
-
SSCOA4 0038-1098 10.1016/S0038-1098(98)00175-6
-
Silvestrelli, P.L., N. Marzari, D. Vanderbilt, and M. Parrinello, 1998, Solid State Commun. 107, 7. SSCOA4 0038-1098 10.1016/S0038-1098(98)00175-6
-
(1998)
Solid State Commun.
, vol.107
, pp. 7
-
-
Silvestrelli, P.L.1
Marzari, N.2
Vanderbilt, D.3
Parrinello, M.4
-
410
-
-
18344379950
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.82.3308
-
Silvestrelli, P.L., and M. Parrinello, 1999 b, Phys. Rev. Lett. 82, 3308. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3308
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 3308
-
-
Silvestrelli, P.L.1
Parrinello, M.2
-
412
-
-
37249031416
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.76.245413
-
Sit, P.H.-L., C. Bellin, B. Barbiellini, D. Testemale, J.L. Hazemann, T. Buslaps, N. Marzari, and A. Shukla, 2007, Phys. Rev. B PRBMDO 1098-0121 76, 245413. 10.1103/PhysRevB.76.245413
-
(2007)
Phys. Rev. B
, vol.76
, pp. 245413
-
-
Sit, P.H.-L.1
Bellin, C.2
Barbiellini, B.3
Testemale, D.4
Hazemann, J.L.5
Buslaps, T.6
Marzari, N.7
Shukla, A.8
-
413
-
-
22944446425
-
Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
-
DOI 10.1063/1.1839852, 084119
-
Skylaris, C.K., P.D. Haynes, A.A. Mostofi, and M.C. Payne, 2005, J. Chem. Phys. 122, 084119. JCPSA6 0021-9606 10.1063/1.1839852 (Pubitemid 41047461)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.8
, pp. 1-10
-
-
Skylaris, C.-K.1
Haynes, P.D.2
Mostofi, A.A.3
Payne, M.C.4
-
414
-
-
4243520566
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.66.035119
-
Skylaris, C.K., A.A. Mostofi, P.D. Haynes, O. Dieguez, and M.C. Payne, 2002, Phys. Rev. B PRBMDO 0163-1829 66, 035119. 10.1103/PhysRevB.66.035119
-
(2002)
Phys. Rev. B
, vol.66
, pp. 035119
-
-
Skylaris, C.K.1
Mostofi, A.A.2
Haynes, P.D.3
Dieguez, O.4
Payne, M.C.5
-
415
-
-
0037141957
-
Wannier-type atomic functions and chemical bonding in crystals
-
DOI 10.1002/qua.10215, Proceedings of the 2001 Fock School on Quantum and Computational Chemistry
-
Smirnov, V.P., R.A. Evarestov, and D.E. Usvyat, 2002, Int. J. Quantum Chem. 88, 642. IJQCB2 0020-7608 10.1002/qua.10215 (Pubitemid 34658391)
-
(2002)
International Journal of Quantum Chemistry
, vol.88
, Issue.5
, pp. 642-651
-
-
Chuev, G.N.1
Schrader, D.M.2
Stepanov, S.V.3
Byakov, V.M.4
-
416
-
-
0035894413
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.64.245108
-
Smirnov, V.P., and D.E. Usvyat, 2001, Phys. Rev. B PRBMDO 0163-1829 64, 245108. 10.1103/PhysRevB.64.245108
-
(2001)
Phys. Rev. B
, vol.64
, pp. 245108
-
-
Smirnov, V.P.1
Usvyat, D.E.2
-
417
-
-
0037171091
-
The SIESTA method for ab initio order-N materials simulation
-
DOI 10.1088/0953-8984/14/11/302, PII S0953898402307379
-
Soler, J.M., E. Artacho, J.D. Gale, A. Garcí, J. Junquera, P. Ordejón, and D. Sánchez-Portal, 2002, J. Phys. Condens. Matter JCOMEL 0953-8984 14, 2745. 10.1088/0953-8984/14/11/302 (Pubitemid 34288362)
-
(2002)
Journal of Physics Condensed Matter
, vol.14
, Issue.11
, pp. 2745-2779
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
Garcia, A.4
Junquera, J.5
Ordejon, P.6
Sanchez-Portal, D.7
-
418
-
-
42749106881
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.69.134403
-
Solovyev, I.V., 2004, Phys. Rev. B PRBMDO 0163-1829 69, 134403. 10.1103/PhysRevB.69.134403
-
(2004)
Phys. Rev. B
, vol.69
, pp. 134403
-
-
Solovyev, I.V.1
-
419
-
-
47249132020
-
-
JCOMEL 0953-8984 10.1088/0953-8984/20/29/293201
-
Solovyev, I.V., 2008, J. Phys. Condens. Matter JCOMEL 0953-8984 20, 293201. 10.1088/0953-8984/20/29/293201
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 293201
-
-
Solovyev, I.V.1
-
420
-
-
15744399389
-
Screening of Coulomb interactions in transition metals
-
DOI 10.1103/PhysRevB.71.045103, 045103
-
Solovyev, I.V., and M. Imada, 2005, Phys. Rev. B PRBMDO 1098-0121 71, 045103. 10.1103/PhysRevB.71.045103 (Pubitemid 40418056)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.4
, pp. 1-11
-
-
Solovyev, I.V.1
Imada, M.2
-
421
-
-
79961185776
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.235401
-
Soluyanov, A.A., and D. Vanderbilt, 2011 a, Phys. Rev. B PRBMDO 1098-0121 83, 235401. 10.1103/PhysRevB.83.235401
-
(2011)
Phys. Rev. B
, vol.83
, pp. 235401
-
-
Soluyanov, A.A.1
Vanderbilt, D.2
-
422
-
-
79551589803
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.035108
-
Soluyanov, A.A., and D. Vanderbilt, 2011 b, Phys. Rev. B PRBMDO 1098-0121 83, 035108. 10.1103/PhysRevB.83.035108
-
(2011)
Phys. Rev. B
, vol.83
, pp. 035108
-
-
Soluyanov, A.A.1
Vanderbilt, D.2
-
423
-
-
0037048416
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.89.117602
-
Souza, I., J. Añiguez, and D. Vanderbilt, 2002, Phys. Rev. Lett. 89, 117602. PRLTAO 0031-9007 10.1103/PhysRevLett.89.117602
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 117602
-
-
Souza, I.1
Añiguez, J.2
Vanderbilt, D.3
-
424
-
-
0037080517
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.65.035109
-
Souza, I., N. Marzari, and D. Vanderbilt, 2001, Phys. Rev. B PRBMDO 0163-1829 65, 035109. 10.1103/PhysRevB.65.035109
-
(2001)
Phys. Rev. B
, vol.65
, pp. 035109
-
-
Souza, I.1
Marzari, N.2
Vanderbilt, D.3
-
425
-
-
40749093299
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.054438
-
Souza, I., and D. Vanderbilt, 2008, Phys. Rev. B PRBMDO 1098-0121 77, 054438. 10.1103/PhysRevB.77.054438
-
(2008)
Phys. Rev. B
, vol.77
, pp. 054438
-
-
Souza, I.1
Vanderbilt, D.2
-
426
-
-
0001755491
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.62.1666
-
Souza, I., T. Wilkens, and R.M. Martin, 2000, Phys. Rev. B PRBMDO 0163-1829 62, 1666. 10.1103/PhysRevB.62.1666
-
(2000)
Phys. Rev. B
, vol.62
, pp. 1666
-
-
Souza, I.1
Wilkens, T.2
Martin, R.M.3
-
427
-
-
0037422362
-
-
JPCBFK 1520-6106 10.1021/jp026572i
-
Spiegel, K., and P. Carloni, 2003, J. Phys. Chem. B 107, 2091. JPCBFK 1520-6106 10.1021/jp026572i
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 2091
-
-
Spiegel, K.1
Carloni, P.2
-
428
-
-
33745478907
-
Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations
-
DOI 10.1039/b604263p
-
Spiegel, K., and A. Magistrato, 2006, Org. Biomol. Chem. 4, 2507. OBCRAK 1477-0520 10.1039/b604263p (Pubitemid 43952803)
-
(2006)
Organic and Biomolecular Chemistry
, vol.4
, Issue.13
, pp. 2507-2517
-
-
Spiegel, K.1
Magistrato, A.2
-
429
-
-
0001098002
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.49.10869
-
Sporkmann, B., and H. Bross, 1994, Phys. Rev. B PRBMDO 0163-1829 49, 10869. 10.1103/PhysRevB.49.10869
-
(1994)
Phys. Rev. B
, vol.49
, pp. 10869
-
-
Sporkmann, B.1
Bross, H.2
-
430
-
-
0031168676
-
-
JCOMEL 0953-8984 10.1088/0953-8984/9/26/008
-
Sporkmann, B., and H. Bross, 1997, J. Phys. Condens. Matter JCOMEL 0953-8984 9, 5593. 10.1088/0953-8984/9/26/008
-
(1997)
J. Phys. Condens. Matter
, vol.9
, pp. 5593
-
-
Sporkmann, B.1
Bross, H.2
-
431
-
-
0000949547
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.57.4364
-
Springer, M., and F. Aryasetiawan, 1998, Phys. Rev. B PRBMDO 0163-1829 57, 4364. 10.1103/PhysRevB.57.4364
-
(1998)
Phys. Rev. B
, vol.57
, pp. 4364
-
-
Springer, M.1
Aryasetiawan, F.2
-
432
-
-
33644514671
-
Accurate polarization within a unified Wannier function formalism
-
DOI 10.1103/PhysRevB.73.075121, 075121
-
Stengel, M., and N.A. Spaldin, 2006 a, Phys. Rev. B PRBMDO 1098-0121 73, 075121. 10.1103/PhysRevB.73.075121 (Pubitemid 43306174)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.73
, Issue.7
, pp. 1-10
-
-
Stengel, M.1
Spaldin, N.A.2
-
433
-
-
33749850301
-
Origin of the dielectric dead layer in nanoscale capacitors
-
DOI 10.1038/nature05148, PII NATURE05148
-
Stengel, M., and N.A. Spaldin, 2006 b, Nature (London) 443, 679. NATUAS 0028-0836 10.1038/nature05148 (Pubitemid 44564708)
-
(2006)
Nature
, vol.443
, Issue.7112
, pp. 679-682
-
-
Stengel, M.1
Spaldin, N.A.2
-
434
-
-
34347350165
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.75.205121
-
Stengel, M., and N.A. Spaldin, 2007, Phys. Rev. B PRBMDO 1098-0121 75, 205121. 10.1103/PhysRevB.75.205121
-
(2007)
Phys. Rev. B
, vol.75
, pp. 205121
-
-
Stengel, M.1
Spaldin, N.A.2
-
435
-
-
41749105969
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.155106
-
Stengel, M., and N.A. Spaldin, 2008, Phys. Rev. B PRBMDO 1098-0121 77, 155106. 10.1103/PhysRevB.77.155106
-
(2008)
Phys. Rev. B
, vol.77
, pp. 155106
-
-
Stengel, M.1
Spaldin, N.A.2
-
436
-
-
63849228722
-
-
NPAHAX 1745-2473 10.1038/nphys1185
-
Stengel, M., N.A. Spaldin, and D. Vanderbilt, 2009 a, Nature Phys. 5, 304. NPAHAX 1745-2473 10.1038/nphys1185
-
(2009)
Nature Phys.
, vol.5
, pp. 304
-
-
Stengel, M.1
Spaldin, N.A.2
Vanderbilt, D.3
-
437
-
-
65349185808
-
-
NMAACR 1476-1122 10.1038/nmat2429
-
Stengel, M., N.A. Spaldin, and D. Vanderbilt, 2009 b, Nature Mater. 8, 392. NMAACR 1476-1122 10.1038/nmat2429
-
(2009)
Nature Mater.
, vol.8
, pp. 392
-
-
Stengel, M.1
Spaldin, N.A.2
Vanderbilt, D.3
-
438
-
-
77954746925
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.80.224110
-
Stengel, M., D. Vanderbilt, and N.A. Spaldin, 2009, Phys. Rev. B PRBMDO 1098-0121 80, 224110. 10.1103/PhysRevB.80.224110
-
(2009)
Phys. Rev. B
, vol.80
, pp. 224110
-
-
Stengel, M.1
Vanderbilt, D.2
Spaldin, N.A.3
-
439
-
-
0034664446
-
Extended-range computation of Wannier-like functions in amorphous semiconductors
-
DOI 10.1103/PhysRevB.62.6885
-
Stephan, U., R.M. Martin, and D.A. Drabold, 2000, Phys. Rev. B PRBMDO 0163-1829 62, 6885. 10.1103/PhysRevB.62.6885 (Pubitemid 32323568)
-
(2000)
Physical Review B - Condensed Matter and Materials Physics
, vol.62
, Issue.11
, pp. 6885-6888
-
-
Stephan, U.1
Martin, R.M.2
Drabold, D.A.3
-
440
-
-
41049083554
-
Benchmark density functional theory calculations for nanoscale conductance
-
DOI 10.1063/1.2839275
-
Strange, M., I.S. Kristensen, K.S. Thygesen, and K.W. Jacobsen, 2008, J. Chem. Phys. 128, 114714. JCPSA6 0021-9606 10.1063/1.2839275 (Pubitemid 351423238)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.11
, pp. 114714
-
-
Strange, M.1
Kristensen, I.S.2
Thygesen, K.S.3
Jacobsen, K.W.4
-
441
-
-
35448934104
-
-
PPCPFQ 1463-9076 10.1039/b709171k
-
Subotnik, J.E., A. Sodt, and M. Head-Gordon, 2007, Phys. Chem. Chem. Phys. 9, 5522. PPCPFQ 1463-9076 10.1039/b709171k
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 5522
-
-
Subotnik, J.E.1
Sodt, A.2
Head-Gordon, M.3
-
442
-
-
0001624503
-
-
JPCAFH 1089-5639 10.1021/jp991067f
-
Sullivan, D.M., K. Bagchi, M.E. Tuckerman, and M.L. Klein, 1999, J. Phys. Chem. A 103, 8678. JPCAFH 1089-5639 10.1021/jp991067f
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 8678
-
-
Sullivan, D.M.1
Bagchi, K.2
Tuckerman, M.E.3
Klein, M.L.4
-
443
-
-
0034322574
-
-
JPCBFK 1520-6106 10.1021/jp000787f
-
Sulpizi, M., and P. Carloni, 2000, J. Phys. Chem. B 104, 10087. JPCBFK 1520-6106 10.1021/jp000787f
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 10087
-
-
Sulpizi, M.1
Carloni, P.2
-
444
-
-
0038675538
-
Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations
-
DOI 10.1002/prot.10275
-
Sulpizi, M., A. Laio, J. VandeVondele, A. Cattaneo, U. Rothlisberger, and P. Carloni, 2003, Proteins: Struct., Funct., Genet. PSFGEY 0887-3585 52, 212. 10.1002/prot.10275 (Pubitemid 36828945)
-
(2003)
Proteins: Structure, Function and Genetics
, vol.52
, Issue.2
, pp. 212-224
-
-
Sulpizi, M.1
Laio, A.2
VandeVondele, J.3
Cattaneo, A.4
Rothlisberger, U.5
Carloni, P.6
-
445
-
-
0035877661
-
-
10.1074/jbc.M010223200 JBCHA3 0021-9258
-
Sulpizi, M., P. Schelling, G. Folkers, P. Carloni, and L. Scapozza, 2001, J. Biol. Chem. 276, 21692. 10.1074/jbc.M010223200 JBCHA3 0021-9258
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 21692
-
-
Sulpizi, M.1
Schelling, P.2
Folkers, G.3
Carloni, P.4
Scapozza, L.5
-
446
-
-
78651283625
-
-
JUPSAU 0031-9015 10.1143/JPSJ.80.013710
-
Suzuki, K., H. Usui, and K. Kuroki, 2011, J. Phys. Soc. Jpn. JUPSAU 0031-9015 80, 013710. 10.1143/JPSJ.80.013710
-
(2011)
J. Phys. Soc. Jpn.
, vol.80
, pp. 013710
-
-
Suzuki, K.1
Usui, H.2
Kuroki, K.3
-
447
-
-
37249067197
-
-
PPCPFQ 1463-9076 10.1039/b708719e
-
Suzuki, T., 2008, Phys. Chem. Chem. Phys. 10, 96. PPCPFQ 1463-9076 10.1039/b708719e
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 96
-
-
Suzuki, T.1
-
448
-
-
0003502626
-
-
Artech House, Norwood, MA), 3rded.
-
Taflove, A., and S.C. Hagness, 2005, Computational electrodynamics: the finite-difference time-domain method (Artech House, Norwood, MA), 3rded.
-
(2005)
Computational Electrodynamics: The Finite-difference Time-domain Method
-
-
Taflove, A.1
Hagness, S.C.2
-
449
-
-
33751188530
-
Localized light orbitals: Basis states for three-dimensional photonic crystal microscale circuits
-
DOI 10.1103/PhysRevB.74.195116
-
Takeda, H., A. Chutinan, and S. John, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 195116. 10.1103/PhysRevB.74.195116 (Pubitemid 44778507)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.19
, pp. 195116
-
-
Takeda, H.1
Chutinan, A.2
John, S.3
-
450
-
-
70749104798
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.80.134113
-
Tang, H., and S. Ismail-Beigi, 2009, Phys. Rev. B PRBMDO 1098-0121 80, 134113. 10.1103/PhysRevB.80.134113
-
(2009)
Phys. Rev. B
, vol.80
, pp. 134113
-
-
Tang, H.1
Ismail-Beigi, S.2
-
451
-
-
0037071326
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.88.196405
-
Taraskin, S.N., D.A. Drabold, and S.R. Elliott, 2002, Phys. Rev. Lett. 88, 196405. PRLTAO 0031-9007 10.1103/PhysRevLett.88.196405
-
(2002)
Phys. Rev. Lett.
, vol.88
, pp. 196405
-
-
Taraskin, S.N.1
Drabold, D.A.2
Elliott, S.R.3
-
452
-
-
4243103452
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.21.1256
-
Thomas, H., and K.A. Muller, 1968, Phys. Rev. Lett. 21, 1256. PRLTAO 0031-9007 10.1103/PhysRevLett.21.1256
-
(1968)
Phys. Rev. Lett.
, vol.21
, pp. 1256
-
-
Thomas, H.1
Muller, K.A.2
-
453
-
-
70349267793
-
-
JCPSA6 0021-9606 10.1063/1.3216028
-
Thonhauser, T., D. Ceresoli, A.A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, 2009, J. Chem. Phys. 131, 101101. JCPSA6 0021-9606 10.1063/1.3216028
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 101101
-
-
Thonhauser, T.1
Ceresoli, D.2
Mostofi, A.A.3
Marzari, N.4
Resta, R.5
Vanderbilt, D.6
-
454
-
-
27144449895
-
Orbital magnetization in periodic insulators
-
DOI 10.1103/PhysRevLett.95.137205, 137205
-
Thonhauser, T., D. Ceresoli, D. Vanderbilt, and R. Resta, 2005, Phys. Rev. Lett. 95, 137205. PRLTAO 0031-9007 10.1103/PhysRevLett.95.137205 (Pubitemid 41505589)
-
(2005)
Physical Review Letters
, vol.95
, Issue.13
, pp. 1-4
-
-
Thonhauser, T.1
Ceresoli, D.2
Vanderbilt, D.3
Resta, R.4
-
455
-
-
33845748705
-
Insulator/Chern-insulator transition in the Haldane model
-
DOI 10.1103/PhysRevB.74.235111
-
Thonhauser, T., and D. Vanderbilt, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 235111. 10.1103/PhysRevB.74.235111 (Pubitemid 44974788)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.23
, pp. 235111
-
-
Thonhauser, T.1
Vanderbilt, D.2
-
456
-
-
33644561837
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.27.6083
-
Thouless, D.J., 1983, Phys. Rev. B PRBMDO 0163-1829 27, 6083. 10.1103/PhysRevB.27.6083
-
(1983)
Phys. Rev. B
, vol.27
, pp. 6083
-
-
Thouless, D.J.1
-
457
-
-
18144413612
-
Partly occupied wannier functions
-
DOI 10.1103/PhysRevLett.94.026405, 026405
-
Thygesen, K.S., L.B. Hansen, and K.W. Jacobsen, 2005 a, Phys. Rev. Lett. 94, 026405. PRLTAO 0031-9007 10.1103/PhysRevLett.94.026405 (Pubitemid 40620167)
-
(2005)
Physical Review Letters
, vol.94
, Issue.2
, pp. 1-4
-
-
Thygesen, K.S.1
Hansen, L.B.2
Jacobsen, K.W.3
-
458
-
-
29744445873
-
Partly occupied Wannier functions: Construction and applications
-
DOI 10.1103/PhysRevB.72.125119, 125119
-
Thygesen, K.S., L.B. Hansen, and K.W. Jacobsen, 2005 b, Phys. Rev. B PRBMDO 1098-0121 72, 125119. 10.1103/PhysRevB.72.125119 (Pubitemid 43028892)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.72
, Issue.12
, pp. 1-11
-
-
Thygesen, K.S.1
Hansen, L.B.2
Jacobsen, K.W.3
-
459
-
-
28644438656
-
Molecular transport calculations with Wannier functions
-
DOI 10.1016/j.chemphys.2005.05.032, PII S0301010405002144
-
Thygesen, K.S., and K.W. Jacobsen, 2005, Chem. Phys. 319, 111. CMPHC2 0301-0104 10.1016/j.chemphys.2005.05.032 (Pubitemid 41750478)
-
(2005)
Chemical Physics
, vol.319
, Issue.1-3
, pp. 111-125
-
-
Thygesen, K.S.1
Jacobsen, K.W.2
-
461
-
-
61349180195
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.073005
-
Tkatchenko, A., and M. Scheffler, 2009, Phys. Rev. Lett. 102, 073005. PRLTAO 0031-9007 10.1103/PhysRevLett.102.073005
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 073005
-
-
Tkatchenko, A.1
Scheffler, M.2
-
462
-
-
0035932734
-
6 complex
-
DOI 10.1063/1.1360200
-
Tobias, D.J., P. Jungwirth, and M. Parrinello, 2001, J. Chem. Phys. 114, 7036. JCPSA6 0021-9606 10.1063/1.1360200 (Pubitemid 32445484)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.16
, pp. 7036-7044
-
-
Tobias, D.J.1
Jungwirth, P.2
Parrinello, M.3
-
463
-
-
58149145353
-
-
1549-9618 10.1021/ct700302m
-
Todorova, T., P.H. Hunenberger, and J. Hutter, 2008, J. Chem. Theory Comput. 4, 779. 1549-9618 10.1021/ct700302m
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 779
-
-
Todorova, T.1
Hunenberger, P.H.2
Hutter, J.3
-
464
-
-
33644930847
-
-
JPCBFK 1520-6106 10.1021/jp055127v
-
Todorova, T., A.P. Seitsonen, J. Hutter, I.F.W. Kuo, and C.J. Mundy, 2006, J. Phys. Chem. B 110, 3685. JPCBFK 1520-6106 10.1021/jp055127v
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 3685
-
-
Todorova, T.1
Seitsonen, A.P.2
Hutter, J.3
Kuo, I.F.W.4
Mundy, C.J.5
-
465
-
-
42549112707
-
LDA+DMFT implemented with the pseudopotential plane-wave approach
-
DOI 10.1088/0953-8984/20/13/135227, PII S0953898408684428
-
Trimarchi, G., I. Leonov, N. Binggeli, D. Korotin, and V.I. Anisimov, 2008, J. Phys. Condens. Matter JCOMEL 0953-8984 20, 135227. 10.1088/0953-8984/ 20/13/135227 (Pubitemid 351587979)
-
(2008)
Journal of Physics Condensed Matter
, vol.20
, Issue.13
, pp. 135227
-
-
Trimarchi, G.1
Leonov, I.2
Binggeli, N.3
Korotin, D.4
Anisimov, V.I.5
-
466
-
-
4243774619
-
Discrete solitons and breathers with dilute Bose-Einstein condensates
-
DOI 10.1103/PhysRevLett.86.2353
-
Trombettoni, A., and A. Smerzi, 2001, Phys. Rev. Lett. 86, 2353. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2353 (Pubitemid 32277998)
-
(2001)
Physical Review Letters
, vol.86
, Issue.11
, pp. 2353-2356
-
-
Trombettoni, A.1
Smerzi, A.2
-
467
-
-
0036025449
-
Ab initio molecular dynamics with density functional theory
-
DOI 10.1146/annurev.physchem.53.090401.105737
-
Tse, J.S., 2002, Annu. Rev. Phys. Chem. 53, 249. ARPLAP 0066-426X 10.1146/annurev.physchem.53.090401.105737 (Pubitemid 35336254)
-
(2002)
Annual Review of Physical Chemistry
, vol.53
-
-
Tse, J.S.1
-
468
-
-
0037164761
-
-
JCOMEL 0953-8984 10.1088/0953-8984/14/50/202
-
Tuckerman, M.E., 2002, J. Phys. Condens. Matter JCOMEL 0953-8984 14, R1297. 10.1088/0953-8984/14/50/202
-
(2002)
J. Phys. Condens. Matter
, vol.14
, pp. 1297
-
-
Tuckerman, M.E.1
-
470
-
-
0000995446
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.61.1639
-
Uehara, K., and J.S. Tse, 2000, Phys. Rev. B PRBMDO 0163-1829 61, 1639. 10.1103/PhysRevB.61.1639
-
(2000)
Phys. Rev. B
, vol.61
, pp. 1639
-
-
Uehara, K.1
Tse, J.S.2
-
471
-
-
69949129303
-
-
JCPSA6 0021-9606 10.1063/1.3213567
-
Umari, P., and N. Marzari, 2009, J. Chem. Phys. 131, 094104. JCPSA6 0021-9606 10.1063/1.3213567
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 094104
-
-
Umari, P.1
Marzari, N.2
-
472
-
-
0037037908
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.89.157602
-
Umari, P., and A. Pasquarello, 2002, Phys. Rev. Lett. 89, 157602. PRLTAO 0031-9007 10.1103/PhysRevLett.89.157602
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 157602
-
-
Umari, P.1
Pasquarello, A.2
-
473
-
-
4143141420
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.68.085114
-
Umari, P., and A. Pasquarello, 2003, Phys. Rev. B PRBMDO 0163-1829 68, 085114. 10.1103/PhysRevB.68.085114
-
(2003)
Phys. Rev. B
, vol.68
, pp. 085114
-
-
Umari, P.1
Pasquarello, A.2
-
474
-
-
66749165989
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.201104
-
Umari, P., G. Stenuit, and S. Baroni, 2009, Phys. Rev. B PRBMDO 1098-0121 79, 201104. 10.1103/PhysRevB.79.201104
-
(2009)
Phys. Rev. B
, vol.79
, pp. 201104
-
-
Umari, P.1
Stenuit, G.2
Baroni, S.3
-
475
-
-
28844452392
-
Dielectric response of periodic systems from quantum Monte Carlo calculations
-
DOI 10.1103/PhysRevLett.95.207602, 207602
-
Umari, P., A.J. Williamson, G. Galli, and N. Marzari, 2005, Phys. Rev. Lett. 95, 207602. PRLTAO 0031-9007 10.1103/PhysRevLett.95.207602 (Pubitemid 41777158)
-
(2005)
Physical Review Letters
, vol.95
, Issue.20
, pp. 1-4
-
-
Umari, P.1
Willamson, A.J.2
Galli, G.3
Marzari, N.4
-
476
-
-
63649084391
-
-
JCOMEL 0953-8984 10.1088/0953-8984/21/6/064223
-
Usui, H., R. Arita, and K. Kuroki, 2009, J. Phys. Condens. Matter JCOMEL 0953-8984 21, 064223. 10.1088/0953-8984/21/6/064223
-
(2009)
J. Phys. Condens. Matter
, vol.21
, pp. 064223
-
-
Usui, H.1
Arita, R.2
Kuroki, K.3
-
477
-
-
77955722228
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.205121
-
Usui, H., S. Shibata, and K. Kuroki, 2010, Phys. Rev. B PRBMDO 1098-0121 81, 205121. 10.1103/PhysRevB.81.205121
-
(2010)
Phys. Rev. B
, vol.81
, pp. 205121
-
-
Usui, H.1
Shibata, S.2
Kuroki, K.3
-
478
-
-
7544237274
-
-
IJQCB2 0020-7608 10.1002/qua.10817
-
Usvyat, D.E., R.A. Evarestov, and V.P. Smirnov, 2004, Int. J. Quantum Chem. 100, 352. IJQCB2 0020-7608 10.1002/qua.10817
-
(2004)
Int. J. Quantum Chem.
, vol.100
, pp. 352
-
-
Usvyat, D.E.1
Evarestov, R.A.2
Smirnov, V.P.3
-
479
-
-
33747073706
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.48.4442
-
Vanderbilt, D., and R.D. King-Smith, 1993, Phys. Rev. B PRBMDO 0163-1829 48, 4442. 10.1103/PhysRevB.48.4442
-
(1993)
Phys. Rev. B
, vol.48
, pp. 4442
-
-
Vanderbilt, D.1
King-Smith, R.D.2
-
480
-
-
34547427421
-
-
edited by S.G. Louie and M.L. Cohen, Contemporary Concepts of Condens. Matt. Science Vol. Elsevier, New York), p.
-
Vanderbilt, D., and R. Resta, 2006, in Conceptual foundations of materials properties: A standard model for calculation of ground- and excited-state properties, edited by, S.G. Louie, and, M.L. Cohen, Contemporary Concepts of Condens. Matt. Science Vol. 1 (Elsevier, New York), p. 139.
-
(2006)
Conceptual Foundations of Materials Properties: A Standard Model for Calculation of Ground- And Excited-state Properties
, vol.1
, pp. 139
-
-
Vanderbilt, D.1
Resta, R.2
-
481
-
-
0037530086
-
-
JCPSA6 0021-9606 10.1063/1.1567258
-
van Erp, T.S., and E.J. Meijer, 2003, J. Chem. Phys. 118, 8831. JCPSA6 0021-9606 10.1063/1.1567258
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8831
-
-
Van Erp, T.S.1
Meijer, E.J.2
-
482
-
-
34547206018
-
Fast initialization of a high-fidelity quantum register using optical superlattices
-
DOI 10.1088/1367-2630/9/7/221, PII S1367263007449321
-
Vaucher, B., S.R. Clark, U. Dorner, and D. Jaksch, 2007, New J. Phys. 9, 221. NJOPFM 1367-2630 10.1088/1367-2630/9/7/221 (Pubitemid 47115698)
-
(2007)
New Journal of Physics
, vol.9
, pp. 221
-
-
Vaucher, B.1
Clark, S.R.2
Dorner, U.3
Jaksch, D.4
-
483
-
-
84863326635
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.245211
-
Volja, D., B. Kozinsky, A. Li, D. Wee, N. Marzari, and M. Fornari, 2012, Phys. Rev. B 85, 245211. PRBMDO 1098-0121 10.1103/PhysRevB.85.245211
-
(2012)
Phys. Rev. B
, vol.85
, pp. 245211
-
-
Volja, D.1
Kozinsky, B.2
Li, A.3
Wee, D.4
Marzari, N.5
Fornari, M.6
-
484
-
-
0000815839
-
-
JCPSA6 0021-9606 10.1063/1.1677859
-
von Niessen, W., 1972, J. Chem. Phys. 56, 4290. JCPSA6 0021-9606 10.1063/1.1677859
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 4290
-
-
Von Niessen, W.1
-
485
-
-
33748556631
-
-
edited by M. Ferrario, G. Ciccotti, and K. Binder (Springer, New York), Vol.
-
Vuilleumier, R., 2006, in Computer Simulations in Condens. Matt. Systems: from Materials to Chemical Biology, edited by, M. Ferrario, G. Ciccotti, and, K. Binder, (Springer, New York), Vol. 1.
-
(2006)
Computer Simulations in Condens. Matt. Systems: From Materials to Chemical Biology
, vol.1
-
-
Vuilleumier, R.1
-
486
-
-
0035934210
-
+ compared
-
DOI 10.1063/1.1388901
-
Vuilleumier, R., and M. Sprik, 2001, J. Chem. Phys. 115, 3454. JCPSA6 0021-9606 10.1063/1.1388901 (Pubitemid 32795659)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.8
, pp. 3454-3468
-
-
Vuilleumier, R.1
Sprik, M.2
-
487
-
-
0343323075
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.55.6161
-
Waghmare, U.V., and K.M. Rabe, 1997, Phys. Rev. B PRBMDO 0163-1829 55, 6161. 10.1103/PhysRevB.55.6161
-
(1997)
Phys. Rev. B
, vol.55
, pp. 6161
-
-
Waghmare, U.V.1
Rabe, K.M.2
-
488
-
-
33745742441
-
Generalized Wannier functions: An efficient way to construct ab-initio tight-binding parameters for group-III nitrides
-
DOI 10.1002/pssb.200565475
-
Wahn, M., and J. Neugebauer, 2006, Phys. Status Solidi B 243, 1583. PSSBBD 0370-1972 10.1002/pssb.200565475 (Pubitemid 44013966)
-
(2006)
Physica Status Solidi (B) Basic Research
, vol.243
, Issue.7
, pp. 1583-1587
-
-
Wahn, M.1
Neugebauer, J.2
-
489
-
-
33751253456
-
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
-
DOI 10.1103/PhysRevB.74.195118
-
Wang, X., J.R. Yates, I. Souza, and D. Vanderbilt, 2006, Phys. Rev. B PRBMDO 1098-0121 74, 195118. 10.1103/PhysRevB.74.195118 (Pubitemid 44791141)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.19
, pp. 195118
-
-
Wang, X.1
Yates, J.R.2
Souza, I.3
Vanderbilt, D.4
-
490
-
-
36049030269
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.76.195109
-
Wang, X., J.R. Yates, D. Vanderbilt, and I. Souza, 2007, Phys. Rev. B PRBMDO 1098-0121 76, 195109. 10.1103/PhysRevB.76.195109
-
(2007)
Phys. Rev. B
, vol.76
, pp. 195109
-
-
Wang, X.1
Yates, J.R.2
Vanderbilt, D.3
Souza, I.4
-
491
-
-
36149009855
-
-
PHRVAO 0031-899X 10.1103/PhysRev.52.191
-
Wannier, G.H., 1937, Phys. Rev. 52, 191. PHRVAO 0031-899X 10.1103/PhysRev.52.191
-
(1937)
Phys. Rev.
, vol.52
, pp. 191
-
-
Wannier, G.H.1
-
492
-
-
0000486528
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.32.1244
-
Watkins, G.D., and R.P. Messmer, 1974, Phys. Rev. Lett. 32, 1244. PRLTAO 0031-9007 10.1103/PhysRevLett.32.1244
-
(1974)
Phys. Rev. Lett.
, vol.32
, pp. 1244
-
-
Watkins, G.D.1
Messmer, R.P.2
-
493
-
-
77957733926
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.125107
-
Weber, C., K. Haule, and G. Kotliar, 2010, Phys. Rev. B PRBMDO 1098-0121 82, 125107. 10.1103/PhysRevB.82.125107
-
(2010)
Phys. Rev. B
, vol.82
, pp. 125107
-
-
Weber, C.1
Haule, K.2
Kotliar, G.3
-
494
-
-
4243584236
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.67.085204
-
Whittaker, D.M., and M.P. Croucher, 2003, Phys. Rev. B PRBMDO 0163-1829 67, 085204. 10.1103/PhysRevB.67.085204
-
(2003)
Phys. Rev. B
, vol.67
, pp. 085204
-
-
Whittaker, D.M.1
Croucher, M.P.2
-
495
-
-
0035842238
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.87.246406
-
Williamson, A.J., R.Q. Hood, and J.C. Grossman, 2001, Phys. Rev. Lett. 87, 246406. PRLTAO 0031-9007 10.1103/PhysRevLett.87.246406
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 246406
-
-
Williamson, A.J.1
Hood, R.Q.2
Grossman, J.C.3
-
496
-
-
50049107342
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.101.087601
-
Wu, X., M. Stengel, K.M. Rabe, and D. Vanderbilt, 2008, Phys. Rev. Lett. 101, 087601. PRLTAO 0031-9007 10.1103/PhysRevLett.101.087601
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 087601
-
-
Wu, X.1
Stengel, M.2
Rabe, K.M.3
Vanderbilt, D.4
-
497
-
-
33748553999
-
Wannier-based definition of layer polarizations in perovskite superlattices
-
DOI 10.1103/PhysRevLett.97.107602
-
Wu, X.F., O. Dieguez, K.M. Rabe, and D. Vanderbilt, 2006, Phys. Rev. Lett. 97, 107602. PRLTAO 0031-9007 10.1103/PhysRevLett.97.107602 (Pubitemid 44373670)
-
(2006)
Physical Review Letters
, vol.97
, Issue.10
, pp. 107602
-
-
Wu, X.1
Dieguez, O.2
Rabe, K.M.3
Vanderbilt, D.4
-
498
-
-
60949096711
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.085102
-
Wu, X.F., A. Selloni, and R. Car, 2009, Phys. Rev. B PRBMDO 1098-0121 79, 085102. 10.1103/PhysRevB.79.085102
-
(2009)
Phys. Rev. B
, vol.79
, pp. 085102
-
-
Wu, X.F.1
Selloni, A.2
Car, R.3
-
500
-
-
67650262991
-
-
NPAHAX 1745-2473 10.1038/nphys1274
-
Xia, Y., 2009, Nature Phys. 5, 398. NPAHAX 1745-2473 10.1038/nphys1274
-
(2009)
Nature Phys.
, vol.5
, pp. 398
-
-
Xia, Y.1
-
501
-
-
77956143840
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.82.1959
-
Xiao, D., M.-C. Chang, and Q. Niu, 2010, Rev. Mod. Phys. 82, 1959. RMPHAT 0034-6861 10.1103/RevModPhys.82.1959
-
(2010)
Rev. Mod. Phys.
, vol.82
, pp. 1959
-
-
Xiao, D.1
Chang, M.-C.2
Niu, Q.3
-
502
-
-
33244490064
-
Berry phase correction to electron density of states in solids
-
DOI 10.1103/PhysRevLett.95.137204
-
Xiao, D., J. Shi, and Q. Niu, 2005, Phys. Rev. Lett. 95, 137204. PRLTAO 0031-9007 10.1103/PhysRevLett.95.137204 (Pubitemid 43272649)
-
(2005)
Physical Review Letters
, vol.95
, Issue.13
, pp. 137204
-
-
Xiao, D.1
Shi, J.2
Niu, Q.3
-
503
-
-
33745947692
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.58.2059
-
Yablonovitch, E., 1987, Phys. Rev. Lett. 58, 2059. PRLTAO 0031-9007 10.1103/PhysRevLett.58.2059
-
(1987)
Phys. Rev. Lett.
, vol.58
, pp. 2059
-
-
Yablonovitch, E.1
-
504
-
-
46749149670
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.78.014403
-
Yamauchi, K., F. Freimuth, S. Blügel, and S. Picozzi, 2008, Phys. Rev. B PRBMDO 1098-0121 78, 014403. 10.1103/PhysRevB.78.014403
-
(2008)
Phys. Rev. B
, vol.78
, pp. 014403
-
-
Yamauchi, K.1
Freimuth, F.2
Blügel, S.3
Picozzi, S.4
-
505
-
-
49749117118
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.101.067001
-
Yang, H., 2008, Phys. Rev. Lett. 101, 067001. PRLTAO 0031-9007 10.1103/PhysRevLett.101.067001
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 067001
-
-
Yang, H.1
-
506
-
-
0011621942
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.66.1438
-
Yang, W., 1991, Phys. Rev. Lett. 66, 1438. PRLTAO 0031-9007 10.1103/PhysRevLett.66.1438
-
(1991)
Phys. Rev. Lett.
, vol.66
, pp. 1438
-
-
Yang, W.1
-
507
-
-
1442282238
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.92.037204
-
Yao, Y., L. Kleinman, A.H. MacDonald, J. Sinova, T. Jungwirth, D.-S. Wang, E. Wang, and Q. Niu, 2004, Phys. Rev. Lett. 92, 037204. PRLTAO 0031-9007 10.1103/PhysRevLett.92.037204
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 037204
-
-
Yao, Y.1
Kleinman, L.2
MacDonald, A.H.3
Sinova, J.4
Jungwirth, T.5
Wang, D.-S.6
Wang, E.7
Niu, Q.8
-
508
-
-
0032614836
-
-
OPLEDP 0146-9592 10.1364/OL.24.000711
-
Yariv, A., Y. Xu, R.K. Lee, and A. Scherer, 1999, Opt. Lett. OPLEDP 0146-9592 24, 711. 10.1364/OL.24.000711
-
(1999)
Opt. Lett.
, vol.24
, pp. 711
-
-
Yariv, A.1
Xu, Y.2
Lee, R.K.3
Scherer, A.4
-
509
-
-
34347361655
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.75.195121
-
Yates, J.R., X. Wang, D. Vanderbilt, and I. Souza, 2007, Phys. Rev. B PRBMDO 1098-0121 75, 195121. 10.1103/PhysRevB.75.195121
-
(2007)
Phys. Rev. B
, vol.75
, pp. 195121
-
-
Yates, J.R.1
Wang, X.2
Vanderbilt, D.3
Souza, I.4
-
510
-
-
84860301262
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.161101
-
Yazyev, O.V., E. Kioupakis, J.E. Moore, and S.G. Louie, 2012, Phys. Rev. B PRBMDO 1098-0121 85, 161101(R). 10.1103/PhysRevB.85.161101
-
(2012)
Phys. Rev. B
, vol.85
-
-
Yazyev, O.V.1
Kioupakis, E.2
Moore, J.E.3
Louie, S.G.4
-
511
-
-
78650801604
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.105.266806
-
Yazyev, O.V., J.E. Moore, and S.G. Louie, 2010, Phys. Rev. Lett. 105, 266806. PRLTAO 0031-9007 10.1103/PhysRevLett.105.266806
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 266806
-
-
Yazyev, O.V.1
Moore, J.E.2
Louie, S.G.3
-
512
-
-
84894021661
-
-
IETPAK 0018-926X 10.1109/TAP.1966.1138693
-
Yee, K.S., 1966, IEEE Trans. Antennas Propag. 14, 302. IETPAK 0018-926X 10.1109/TAP.1966.1138693
-
(1966)
IEEE Trans. Antennas Propag.
, vol.14
, pp. 302
-
-
Yee, K.S.1
-
513
-
-
58149505849
-
-
LAPHEJ 1054-660X 10.1134/S1054660X09010010
-
Yukalov, V.I., 2009, Laser Phys. 19, 1. LAPHEJ 1054-660X 10.1134/S1054660X09010010
-
(2009)
Laser Phys.
, vol.19
, pp. 1
-
-
Yukalov, V.I.1
-
514
-
-
79952719978
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.106.117202
-
Zhang, H., F. Freimuth, S. Blügel, Y. Mokrousov, and I. Souza, 2011, Phys. Rev. Lett. 106, 117202. PRLTAO 0031-9007 10.1103/PhysRevLett.106.117202
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 117202
-
-
Zhang, H.1
Freimuth, F.2
Blügel, S.3
Mokrousov, Y.4
Souza, I.5
-
515
-
-
67650260772
-
-
NPAHAX 1745-2473 10.1038/nphys1270
-
Zhang, H.J., C.X. Liu, X.L. Qi, X. Dai, Z. Fang, and S.C. Zhang, 2009, Nature Phys. 5, 438. NPAHAX 1745-2473 10.1038/nphys1270
-
(2009)
Nature Phys.
, vol.5
, pp. 438
-
-
Zhang, H.J.1
Liu, C.X.2
Qi, X.L.3
Dai, X.4
Fang, Z.5
Zhang, S.C.6
-
516
-
-
79960631121
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.106.156402
-
Zhang, H.-J., S. Chadov, L. Muchler, B. Yan, X.-L. Qi, J. Kubler, S.-C. Zhang, and C. Felser, 2011, Phys. Rev. Lett. 106, 156402. PRLTAO 0031-9007 10.1103/PhysRevLett.106.156402
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 156402
-
-
Zhang, H.-J.1
Chadov, S.2
Muchler, L.3
Yan, B.4
Qi, X.-L.5
Kubler, J.6
Zhang, S.-C.7
Felser, C.8
-
517
-
-
70349472601
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.80.085307
-
Zhang, H.-J., C.-X. Liu, X.-L. Qi, X.-Y. Deng, X. Dai, S.-C. Zhang, and Z. Fang, 2009, Phys. Rev. B PRBMDO 1098-0121 80, 085307. 10.1103/PhysRevB.80. 085307
-
(2009)
Phys. Rev. B
, vol.80
, pp. 085307
-
-
Zhang, H.-J.1
Liu, C.-X.2
Qi, X.-L.3
Deng, X.-Y.4
Dai, X.5
Zhang, S.-C.6
Fang, Z.7
-
518
-
-
77955081319
-
-
NJOPFM 1367-2630 10.1088/1367-2630/12/6/065013
-
Zhang, W., R. Yu, H.-J. Zhang, X. Dai, and Z. Fang, 2010, New J. Phys. NJOPFM 1367-2630 12, 065013. 10.1088/1367-2630/12/6/065013
-
(2010)
New J. Phys.
, vol.12
, pp. 065013
-
-
Zhang, W.1
Yu, R.2
Zhang, H.-J.3
Dai, X.4
Fang, Z.5
-
519
-
-
0001139041
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.73.1861
-
Zhong, W., D. Vanderbilt, and K.M. Rabe, 1994, Phys. Rev. Lett. 73, 1861. PRLTAO 0031-9007 10.1103/PhysRevLett.73.1861
-
(1994)
Phys. Rev. Lett.
, vol.73
, pp. 1861
-
-
Zhong, W.1
Vanderbilt, D.2
Rabe, K.M.3
-
520
-
-
33746213882
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.52.6301
-
Zhong, W., D. Vanderbilt, and K.M. Rabe, 1995, Phys. Rev. B PRBMDO 0163-1829 52, 6301. 10.1103/PhysRevB.52.6301
-
(1995)
Phys. Rev. B
, vol.52
, pp. 6301
-
-
Zhong, W.1
Vanderbilt, D.2
Rabe, K.M.3
-
521
-
-
0035578254
-
A general method to obtain well localized wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
-
DOI 10.1063/1.1415745
-
Zicovich-Wilson, C.M., R. Dovesi, and V.R. Saunders, 2001, J. Chem. Phys. 115, 9708. JCPSA6 0021-9606 10.1063/1.1415745 (Pubitemid 33147331)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.21
, pp. 9708-9719
-
-
Zicovich-Wilson, C.M.1
Dovesi, R.2
Saunders, V.R.3
-
522
-
-
24944437492
-
Muffin-tin orbital wannier-like functions for insulators and metals
-
DOI 10.1002/cphc.200500133
-
Zurek, E., O. Jepsen, and O.K. Andersen, 2005, Chem. Phys. Chem. CPCHFT 1439-4235 6, 1934. 10.1002/cphc.200500133 (Pubitemid 41330022)
-
(2005)
ChemPhysChem
, vol.6
, Issue.9
, pp. 1934-1942
-
-
Zurek, E.1
Jepsen, O.2
Andersen, O.K.3
|