-
1
-
-
0033235339
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.71.1253
-
W. Kohn, Rev. Mod. Phys. 71, 1253 (1999). RMPHAT 0034-6861 10.1103/RevModPhys.71.1253
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1253
-
-
Kohn, W.1
-
2
-
-
38049123534
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.80.3
-
S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). RMPHAT 0034-6861 10.1103/RevModPhys.80.3
-
(2008)
Rev. Mod. Phys.
, vol.80
, pp. 3
-
-
Kümmel, S.1
Kronik, L.2
-
3
-
-
26144450583
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
-
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
4
-
-
0001132752
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
-
J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982). 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.L.4
-
6
-
-
33748334301
-
Density functional theory in transition-metal chemistry: A self-consistent hubbard U approach
-
DOI 10.1103/PhysRevLett.97.103001
-
H. J. Kulik, M. Cococcioni, D. A. Scherlis, and N. Marzari, Phys. Rev. Lett. 97, 103001 (2006). 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
-
7
-
-
49449097052
-
-
SCIEAS 0036-8075 10.1126/science.1158722
-
A. Cohen, P. Mori-Sanchez, and W. Yang, Science 321, 792 (2008). SCIEAS 0036-8075 10.1126/science.1158722
-
(2008)
Science
, vol.321
, pp. 792
-
-
Cohen, A.1
Mori-Sanchez, P.2
Yang, W.3
-
8
-
-
33745928157
-
Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics
-
DOI 10.1103/PhysRevLett.97.028303
-
P. H.-L. Sit, M. Cococcioni, and N. Marzari, Phys. Rev. Lett. 97, 028303 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.028303 (Pubitemid 44050343)
-
(2006)
Physical Review Letters
, vol.97
, Issue.2
, pp. 028303
-
-
Sit, P.H.-L.1
Cococcioni, M.2
Marzari, N.3
-
11
-
-
84870912216
-
-
PPCPFQ 1463-9076 10.1039/c2cp43491a
-
I. Dabo, A. Ferretti, C.-H. Park, N. Poilvert, Y. Li, M. Cococcioni, and N. Marzari, Phys Chem Chem Phys 15, 685 (2013). PPCPFQ 1463-9076 10.1039/c2cp43491a
-
(2013)
Phys Chem Chem Phys
, vol.15
, pp. 685
-
-
Dabo, I.1
Ferretti, A.2
Park, C.-H.3
Poilvert, N.4
Li, Y.5
Cococcioni, M.6
Marzari, N.7
-
12
-
-
84875237836
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.110.126403
-
E. Kraisler and L. Kronik, Phys. Rev. Lett. 110, 126403 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.110.126403
-
(2013)
Phys. Rev. Lett.
, vol.110
, pp. 126403
-
-
Kraisler, E.1
Kronik, L.2
-
13
-
-
0035253095
-
Novel method of self-interaction corrections in density functional calculations
-
DOI 10.1002/1097-461X(2001)81:4<247::AID-QUA1>3.0.CO;2-9
-
U. Lundin and O. Eriksson, Int. J. Quantum Chem. 81, 247 (2001). IJQCB2 0020-7608 10.1002/1097-461X(2001)81:4<247::AID-QUA1>3.0.CO;2-9 (Pubitemid 32159509)
-
(2001)
International Journal of Quantum Chemistry
, vol.81
, Issue.4
, pp. 247-252
-
-
Lundin, U.1
Eriksson, O.2
-
14
-
-
77957698908
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.115121
-
I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, and M. Cococcioni, Phys. Rev. B 82, 115121 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.115121
-
(2010)
Phys. Rev. B
, vol.82
, pp. 115121
-
-
Dabo, I.1
Ferretti, A.2
Poilvert, N.3
Li, Y.4
Marzari, N.5
Cococcioni, M.6
-
16
-
-
80155203747
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.84.050501
-
S. Klupfel, P. Klupfel, and H. Jonsson, Phys. Rev. A 84, 050501 (2011). PLRAAN 1050-2947 10.1103/PhysRevA.84.050501
-
(2011)
Phys. Rev. A
, vol.84
, pp. 050501
-
-
Klupfel, S.1
Klupfel, P.2
Jonsson, H.3
-
17
-
-
84921730266
-
-
in, Vol. 347 (Springer, Berlin, Heidelberg).
-
I. Dabo, A. Ferretti, and N. Marzari, in Topics in Current Chemistry, Vol. 347 (Springer, Berlin, Heidelberg, 2014).
-
(2014)
Topics in Current Chemistry
-
-
Dabo, I.1
Ferretti, A.2
Marzari, N.3
-
18
-
-
0036057017
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.74.601
-
G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). RMPHAT 0034-6861 10.1103/RevModPhys.74.601
-
(2002)
Rev. Mod. Phys.
, vol.74
, pp. 601
-
-
Onida, G.1
Reining, L.2
Rubio, A.3
-
20
-
-
0000858766
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.55.1765
-
S. Goedecker and C. J. Umrigar, Phys. Rev. A 55, 1765 (1997). PLRAAN 1050-2947 10.1103/PhysRevA.55.1765
-
(1997)
Phys. Rev. A
, vol.55
, pp. 1765
-
-
Goedecker, S.1
Umrigar, C.J.2
-
21
-
-
41749105969
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.155106
-
M. Stengel and N. A. Spaldin, Phys. Rev. B 77, 155106 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.155106
-
(2008)
Phys. Rev. B
, vol.77
, pp. 155106
-
-
Stengel, M.1
Spaldin, N.A.2
-
23
-
-
84902149211
-
-
I. Dabo, A. Ferretti, G. Borghi, N. L. Nguyen, N. Poilvert, C. H. Park, M. Cococcioni, and N. Marzari, Psi-k Newsletter 119 (2013)
-
(2013)
Psi-k Newsletter
, vol.119
-
-
Dabo, I.1
Ferretti, A.2
Borghi, G.3
Nguyen, N.L.4
Poilvert, N.5
Park, C.H.6
Cococcioni, M.7
Marzari, N.8
-
24
-
-
84902140043
-
-
http://www.psi-k.org/newsletters/News-119/Highlight-119.pdf
-
-
-
-
25
-
-
34247352888
-
Tests of functionals for systems with fractional electron number
-
DOI 10.1063/1.2723119
-
O. Vydrov, G. Scuseria, and J. Perdew, J. Chem. Phys. 126, 154109 (2007). JCPSA6 0021-9606 10.1063/1.2723119 (Pubitemid 46644911)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.15
, pp. 154109
-
-
Vydrov, O.A.1
Scuseria, G.E.2
Perdew, J.P.3
-
27
-
-
0005249220
-
-
1364-2812 10.1080/13642819908218309
-
B. Farid, Philos Mag B 79, 1097 (1999). 1364-2812 10.1080/ 13642819908218309
-
(1999)
Philos Mag B
, vol.79
, pp. 1097
-
-
Farid, B.1
-
28
-
-
34547664726
-
Transforming nonlocality into a frequency dependence: A shortcut to spectroscopy
-
DOI 10.1103/PhysRevLett.99.057401
-
M. Gatti, V. Olevano, L. Reining, and I. V. Tokatly, Phys. Rev. Lett. 99, 057401 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.057401 (Pubitemid 47210242)
-
(2007)
Physical Review Letters
, vol.99
, Issue.5
, pp. 057401
-
-
Gatti, M.1
Olevano, V.2
Reining, L.3
Tokatly, I.V.4
-
29
-
-
45849154768
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.69.245101
-
S. Y. Savrasov and G. Kotliar, Phys. Rev. B 69, 245101 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.69.245101
-
(2004)
Phys. Rev. B
, vol.69
, pp. 245101
-
-
Savrasov, S.Y.1
Kotliar, G.2
-
30
-
-
0036470325
-
Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials
-
DOI 10.1063/1.1430255
-
D. Chong, O. Gritsenko, and E. Baerends, J. Chem. Phys. 116, 1760 (2002). JCPSA6 0021-9606 10.1063/1.1430255 (Pubitemid 34159892)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.5
, pp. 1760-1772
-
-
Chong, D.P.1
Gritsenko, O.V.2
Baerends, E.J.3
-
31
-
-
33744712364
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.32.3883
-
L. J. Sham and M. Schlüter, Phys. Rev. B 32, 3883 (1985). PRBMDO 0163-1829 10.1103/PhysRevB.32.3883
-
(1985)
Phys. Rev. B
, vol.32
, pp. 3883
-
-
Sham, L.J.1
Schlüter, M.2
-
32
-
-
35949017831
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.56.2415
-
R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. Lett. 56, 2415 (1986). PRLTAO 0031-9007 10.1103/PhysRevLett.56.2415
-
(1986)
Phys. Rev. Lett.
, vol.56
, pp. 2415
-
-
Godby, R.W.1
Schlüter, M.2
Sham, L.J.3
-
33
-
-
0001180749
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.51.2005
-
M. E. Casida, Phys. Rev. A 51, 2005 (1995). PLRAAN 1050-2947 10.1103/PhysRevA.51.2005
-
(1995)
Phys. Rev. A
, vol.51
, pp. 2005
-
-
Casida, M.E.1
-
34
-
-
84902206499
-
-
arXiv:1405.4635 [cond-mat.mtrl-sci].
-
G. Borghi, A. Ferretti, N. L. Nguyen, I. Dabo, and N. Marzari, arXiv:1405.4635 [cond-mat.mtrl-sci] (2014).
-
(2014)
-
-
Borghi, G.1
Ferretti, A.2
Nguyen, N.L.3
Dabo, I.4
Marzari, N.5
-
35
-
-
0000812676
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.56.16021
-
J. P. Perdew and M. Levy, Phys. Rev. B 56, 16021 (1997). PRBMDO 0163-1829 10.1103/PhysRevB.56.16021
-
(1997)
Phys. Rev. B
, vol.56
, pp. 16021
-
-
Perdew, J.P.1
Levy, M.2
-
36
-
-
84902139590
-
-
Ph.D. thesis, École Polytechnique, Palaiseau
-
M. Gatti, Ph.D. thesis, École Polytechnique, Palaiseau, 2007
-
(2007)
-
-
Gatti, M.1
-
37
-
-
84902212465
-
-
http://etsf.polytechnique.fr/sites/default/files/users/matteo/ matteo-thesis.pdf
-
-
-
-
38
-
-
3343011193
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
-
J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983). PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
-
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1884
-
-
Perdew, J.P.1
Levy, M.2
-
39
-
-
4243209020
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
-
L. J. Sham and M. Schlüter, Phys. Rev. Lett. 51, 1888 (1983). PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
-
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1888
-
-
Sham, L.J.1
Schlüter, M.2
-
40
-
-
84857563678
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.85.022514
-
M. Hellgren and E. K. U. Gross, Phys. Rev. A 85, 022514 (2012). PLRAAN 1050-2947 10.1103/PhysRevA.85.022514
-
(2012)
Phys. Rev. A
, vol.85
, pp. 022514
-
-
Hellgren, M.1
Gross, E.K.U.2
-
41
-
-
0042794568
-
-
PHRVAO 0031-899X 10.1103/PhysRev.121.950
-
A. Klein, Phys. Rev. 121, 950 (1961). PHRVAO 0031-899X 10.1103/PhysRev.121.950
-
(1961)
Phys. Rev.
, vol.121
, pp. 950
-
-
Klein, A.1
-
42
-
-
23344452814
-
Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory
-
DOI 10.1063/1.1924599, 234104
-
N. Maitra, J. Chem. Phys. 122, 234104 (2005). JCPSA6 0021-9606 10.1063/1.1924599 (Pubitemid 41100392)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.23
, pp. 1-6
-
-
Maitra, N.T.1
-
44
-
-
0000002228
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.54.1957
-
O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 54, 1957 (1996). PLRAAN 1050-2947 10.1103/PhysRevA.54.1957
-
(1996)
Phys. Rev. A
, vol.54
, pp. 1957
-
-
Gritsenko, O.V.1
Baerends, E.J.2
-
45
-
-
79961061008
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.83.062512
-
A. Makmal, S. Kümmel, and L. Kronik, Phys. Rev. A 83, 062512 (2011). PLRAAN 1050-2947 10.1103/PhysRevA.83.062512
-
(2011)
Phys. Rev. A
, vol.83
, pp. 062512
-
-
Makmal, A.1
Kümmel, S.2
Kronik, L.3
-
46
-
-
57549097607
-
-
0009-3122 10.1007/s10593-008-0159-5
-
A. B. Trofimov, I. L. Zaitseva, T. E. Moskovskaya, and N. M. Vitkovskaya, Chem Heterocyc Compd 44, 1101 (2008). 0009-3122 10.1007/s10593-008-0159-5
-
(2008)
Chem Heterocyc Compd
, vol.44
, pp. 1101
-
-
Trofimov, A.B.1
Zaitseva, I.L.2
Moskovskaya, T.E.3
Vitkovskaya, N.M.4
-
47
-
-
0001009640
-
-
CHPLBC 0009-2614 10.1016/0009-2614(91)90155-3
-
D. L. Lichtenberger, K. W. Nebesny, C. D. Ray, D. R. Huffman, and L. D. Lamb, Chem. Phys. Lett. 176, 203 (1991). CHPLBC 0009-2614 10.1016/0009-2614(91) 90155-3
-
(1991)
Chem. Phys. Lett.
, vol.176
, pp. 203
-
-
Lichtenberger, D.L.1
Nebesny, K.W.2
Ray, C.D.3
Huffman, D.R.4
Lamb, L.D.5
-
48
-
-
84902122185
-
-
Ph.D. thesis, University of Rome “La Sapienzaâ€.
-
C. Baldacchini, Ph.D. thesis, University of Rome “La Sapienzaâ€, 2005.
-
(2005)
-
-
Baldacchini, C.1
-
49
-
-
34547419010
-
Mixing of electronic states in pentacene adsorption on copper
-
DOI 10.1103/PhysRevLett.99.046802
-
A. Ferretti, C. Baldacchini, A. Calzolari, R. Di Felice, A. Ruini, E. Molinari, and M. G. Betti, Phys. Rev. Lett. 99, 046802 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.046802 (Pubitemid 47173178)
-
(2007)
Physical Review Letters
, vol.99
, Issue.4
, pp. 046802
-
-
Ferretti, A.1
Baldacchini, C.2
Calzolari, A.3
Di Felice, R.4
Ruini, A.5
Molinari, E.6
Betti, M.G.7
-
50
-
-
37648999318
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.76.245430
-
C. Baldacchini, C. Mariani, M. G. Betti, I. Vobornik, J. Fujii, E. Annese, G. Rossi, A. Ferretti, A. Calzolari, R. Di Felice, A. Ruini, and E. Molinari, Phys. Rev. B 76, 245430 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.76. 245430
-
(2007)
Phys. Rev. B
, vol.76
, pp. 245430
-
-
Baldacchini, C.1
Mariani, C.2
Betti, M.G.3
Vobornik, I.4
Fujii, J.5
Annese, E.6
Rossi, G.7
Ferretti, A.8
Calzolari, A.9
Di Felice, R.10
Ruini, A.11
Molinari, E.12
-
51
-
-
50849113774
-
-
JCPSA6 0021-9606 10.1063/1.2973627
-
M. L. Tiago, P. R. C. Kent, R. Q. Hood, and F. A. Reboredo, J. Chem. Phys. 129, 084311 (2008). JCPSA6 0021-9606 10.1063/1.2973627
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 084311
-
-
Tiago, M.L.1
Kent, P.R.C.2
Hood, R.Q.3
Reboredo, F.A.4
-
53
-
-
77955742376
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.205209
-
S. Lany and A. Zunger, Phys. Rev. B 81, 205209 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.205209
-
(2010)
Phys. Rev. B
, vol.81
, pp. 205209
-
-
Lany, S.1
Zunger, A.2
-
55
-
-
84870421422
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.109.226405
-
S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J. B. Neaton, R. Baer, and L. Kronik, Phys. Rev. Lett. 109, 226405 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.226405
-
(2012)
Phys. Rev. Lett.
, vol.109
, pp. 226405
-
-
Refaely-Abramson, S.1
Sharifzadeh, S.2
Govind, N.3
Autschbach, J.4
Neaton, J.B.5
Baer, R.6
Kronik, L.7
-
56
-
-
70349568754
-
-
10.1088/0953-8984/21/39/395502
-
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Corso, A.D.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
57
-
-
80455129662
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.84.155127
-
Y. Li and I. Dabo, Phys. Rev. B 84, 155127 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.155127
-
(2011)
Phys. Rev. B
, vol.84
, pp. 155127
-
-
Li, Y.1
Dabo, I.2
|