-
2
-
-
4244152615
-
-
10.1103/PhysRevLett.61.2352
-
G. S. Blackman, M.-L. Xu, D. F. Ogletree, M. A. Van Hove, and G. A. Somorjai, Phys. Rev. Lett. 61, 2352 (1988). 10.1103/PhysRevLett.61.2352
-
(1988)
Phys. Rev. Lett.
, vol.61
, pp. 2352
-
-
Blackman, G.S.1
Xu, M.-L.2
Ogletree, D.F.3
Van Hove, M.A.4
Somorjai, G.A.5
-
3
-
-
0002247593
-
-
10.1016/0039-6028(77)90003-6
-
J. Kessler and F. Thieme, Surf. Sci. 67, 405 (1977). 10.1016/0039- 6028(77)90003-6
-
(1977)
Surf. Sci.
, vol.67
, pp. 405
-
-
Kessler, J.1
Thieme, F.2
-
4
-
-
0000985135
-
-
10.1016/0039-6028(88)90088-X
-
R. Raval, S. F. Parker, M. E. Pemble, P. Hollins, J. Pritchard, and M. A. Chesters, Surf. Sci. 203, 353 (1988). 10.1016/0039-6028(88)90088-X
-
(1988)
Surf. Sci.
, vol.203
, pp. 353
-
-
Raval, R.1
Parker, S.F.2
Pemble, M.E.3
Hollins, P.4
Pritchard, J.5
Chesters, M.A.6
-
5
-
-
0035837035
-
-
10.1021/jp002302t
-
P. J. Feibelman, B. Hammer, J. K. Nørskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumestic, J. Phys. Chem. B 105, 4018 (2001). 10.1021/jp002302t
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 4018
-
-
Feibelman, P.J.1
Hammer, B.2
Nørskov, J.K.3
Wagner, F.4
Scheffler, M.5
Stumpf, R.6
Watwe, R.7
Dumestic, J.8
-
6
-
-
0037457583
-
-
10.1016/S0039-6028(03)00307-8
-
A. Gil, A. Clotet, J. M. Ricart, G. Kresse, M. García- Hernández, N. Rösch, and P. Sautet, Surf. Sci. 530, 71 (2003). 10.1016/S0039-6028(03)00307-8
-
(2003)
Surf. Sci.
, vol.530
, pp. 71
-
-
Gil, A.1
Clotet, A.2
Ricart, J.M.3
Kresse, G.4
García-Hernández, M.5
Rösch, N.6
Sautet, P.7
-
10
-
-
33644553465
-
Asymptotics of the dispersion interaction: Analytic benchmarks for van der Waals energy functionals
-
DOI 10.1103/PhysRevLett.96.073201, 073201
-
J. F. Dobson, A. White, and A. Rubio, Phys. Rev. Lett. 96, 073201 (2006). 10.1103/PhysRevLett.96.073201 (Pubitemid 43292548)
-
(2006)
Physical Review Letters
, vol.96
, Issue.7
, pp. 1-4
-
-
Dobson, J.F.1
White, A.2
Rubio, A.3
-
11
-
-
42749107274
-
-
10.1103/PhysRevB.69.195102
-
N. E. Dahlen and U. von Barth, Phys. Rev. B 69, 195102 (2004). 10.1103/PhysRevB.69.195102
-
(2004)
Phys. Rev. B
, vol.69
, pp. 195102
-
-
Dahlen, N.E.1
Von Barth, U.2
-
12
-
-
36148933794
-
Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms
-
DOI 10.1063/1.2795707
-
H. Jiang and E. Engel, J. Chem. Phys. 127, 184108 (2007). 10.1063/1.2795707 (Pubitemid 350115913)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.18
, pp. 184108
-
-
Jiang, H.1
Engel, E.2
-
13
-
-
0035891014
-
-
10.1103/PhysRevB.64.195120
-
F. Furche, Phys. Rev. B 64, 195120 (2001). 10.1103/PhysRevB.64.195120
-
(2001)
Phys. Rev. B
, vol.64
, pp. 195120
-
-
Furche, F.1
-
14
-
-
0037096494
-
-
10.1103/PhysRevB.65.235109
-
M. Fuchs and X. Gonze, Phys. Rev. B 65, 235109 (2002). 10.1103/PhysRevB.65.235109
-
(2002)
Phys. Rev. B
, vol.65
, pp. 235109
-
-
Fuchs, M.1
Gonze, X.2
-
15
-
-
0001401905
-
-
10.1103/PhysRevLett.82.2123
-
J. F. Dobson and J. Wang, Phys. Rev. Lett. 82, 2123 (1999). 10.1103/PhysRevLett.82.2123
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2123
-
-
Dobson, J.F.1
Wang, J.2
-
16
-
-
38049121494
-
-
10.1021/jp0746998
-
P. García-González, J. J. Fernández, A. Marini, and A. Rubio, J. Phys. Chem. A 111, 12458 (2007). 10.1021/jp0746998
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 12458
-
-
García-González, P.1
Fernández, J.J.2
Marini, A.3
Rubio, A.4
-
18
-
-
38849107422
-
-
10.1103/PhysRevB.77.045136
-
J. Harl and G. Kresse, Phys. Rev. B 77, 045136 (2008). 10.1103/PhysRevB.77.045136
-
(2008)
Phys. Rev. B
, vol.77
, pp. 045136
-
-
Harl, J.1
Kresse, G.2
-
19
-
-
58149512234
-
-
10.1103/PhysRevLett.101.266106
-
M. Rohlfing and T. Bredow, Phys. Rev. Lett. 101, 266106 (2008). 10.1103/PhysRevLett.101.266106
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 266106
-
-
Rohlfing, M.1
Bredow, T.2
-
20
-
-
62849086578
-
-
10.1103/PhysRevLett.102.096404
-
J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. Ángyán, Phys. Rev. Lett. 102, 096404 (2009). 10.1103/PhysRevLett. 102.096404
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 096404
-
-
Toulouse, J.1
Gerber, I.C.2
Jansen, G.3
Savin, A.4
Ángyán, J.G.5
-
21
-
-
66049138050
-
-
10.1103/PhysRevLett.102.206411
-
D. Lu, Y. Li, D. Rocca, and G. Galli, Phys. Rev. Lett. 102, 206411 (2009). 10.1103/PhysRevLett.102.206411
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 206411
-
-
Lu, D.1
Li, Y.2
Rocca, D.3
Galli, G.4
-
24
-
-
23944443716
-
CO adsorption on Cu(1 1 1) and Cu(0 0 1) surfaces: Improving site preference in DFT calculations
-
DOI 10.1016/j.susc.2005.04.047, PII S0039602805004541
-
M. Gajdoš and J. Hafner, Surf. Sci. 590, 117 (2005). 10.1016/j.susc.2005.04.047 (Pubitemid 41203250)
-
(2005)
Surface Science
, vol.590
, Issue.2-3
, pp. 117-126
-
-
Gajdos, M.1
Hafner, J.2
-
25
-
-
10044257706
-
-
10.1016/j.susc.2004.10.015
-
K. Doll, Surf. Sci. 573, 464 (2004). 10.1016/j.susc.2004.10.015
-
(2004)
Surf. Sci.
, vol.573
, pp. 464
-
-
Doll, K.1
-
26
-
-
33644586169
-
CO adsorption on the Cu(1 1 1) surface: A density functional study
-
DOI 10.1016/j.susc.2005.12.036, PII S0039602806000045
-
M. Neef and K. Doll, Surf. Sci. 600, 1085 (2006). 10.1016/j.susc.2005.12. 036 (Pubitemid 43312720)
-
(2006)
Surface Science
, vol.600
, Issue.5
, pp. 1085-1092
-
-
Neef, M.1
Doll, K.2
-
27
-
-
36649035318
-
-
10.1103/PhysRevB.76.195440
-
A. Stroppa, K. Termentzidis, J. Paier, G. Kresse, and J. Hafner, Phys. Rev. B 76, 195440 (2007). 10.1103/PhysRevB.76.195440
-
(2007)
Phys. Rev. B
, vol.76
, pp. 195440
-
-
Stroppa, A.1
Termentzidis, K.2
Paier, J.3
Kresse, G.4
Hafner, J.5
-
28
-
-
47149108763
-
-
10.1088/1367-2630/10/6/063020
-
A. Stroppa and G. Kresse, New J. Phys. 10, 063020 (2008). 10.1088/1367-2630/10/6/063020
-
(2008)
New J. Phys.
, vol.10
, pp. 063020
-
-
Stroppa, A.1
Kresse, G.2
-
29
-
-
34247399615
-
Towards an exact treatment of exchange and correlation in materials: Application to the "cO adsorption puzzle" and other systems
-
DOI 10.1103/PhysRevLett.98.176103
-
Q.-M. Hu, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 98, 176103 (2007). 10.1103/PhysRevLett.98.176103 (Pubitemid 46644548)
-
(2007)
Physical Review Letters
, vol.98
, Issue.17
, pp. 176103
-
-
Hu, Q.-M.1
Reuter, K.2
Scheffler, M.3
-
31
-
-
36149016819
-
-
10.1103/PhysRev.139.A796
-
L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
-
(1965)
Phys. Rev.
, vol.139
, pp. 796
-
-
Hedin, L.1
-
35
-
-
0000189651
-
-
10.1063/1.464913
-
A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
39
-
-
0001619261
-
-
10.1063/1.473634
-
T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997). 10.1063/1.473634
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 6430
-
-
Helgaker, T.1
Gauss, J.2
Jørgensen, P.3
Olsen, J.4
-
42
-
-
21344438863
-
Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
-
DOI 10.1088/1367-2630/7/1/126, PII S1367263005911257
-
P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler, New J. Phys. 7, 126 (2005). 10.1088/1367-2630/7/1/126 (Pubitemid 40906137)
-
(2005)
New Journal of Physics
, vol.7
-
-
Rinke, P.1
Qteish, A.2
Neugebauer, J.3
Freysoldt, C.4
Scheffler, M.5
-
43
-
-
36149016376
-
-
10.1103/PhysRev.92.609
-
D. Bohm and D. Pines, Phys. Rev. 92, 609 (1953). 10.1103/PhysRev.92.609
-
(1953)
Phys. Rev.
, vol.92
, pp. 609
-
-
Bohm, D.1
Pines, D.2
-
47
-
-
0003838470
-
-
edited by V. Van Doren, C. Van Alsenoy, and P. Geerlings (AIP, Melville, NY
-
J. P. Perdew and K. Schmidt, in Density Functional Theory and Its Application to Materials, edited by, V. Van Doren, C. Van Alsenoy, and, P. Geerlings, (AIP, Melville, NY, 2001).
-
(2001)
Density Functional Theory and Its Application to Materials
-
-
Perdew, J.P.1
Schmidt, K.2
-
48
-
-
33947223999
-
Self-interaction in Green's-function theory of the hydrogen atom
-
DOI 10.1103/PhysRevA.75.032505
-
W. Nelson, P. Bokes, P. Rinke, and R. W. Godby, Phys. Rev. A 75, 032505 (2007). 10.1103/PhysRevA.75.032505 (Pubitemid 46434361)
-
(2007)
Physical Review A - Atomic, Molecular, and Optical Physics
, vol.75
, Issue.3
, pp. 032505
-
-
Nelson, W.1
Bokes, P.2
Rinke, P.3
Godby, R.W.4
-
49
-
-
34547842230
-
-
10.1103/PhysRevB.76.075107
-
M. Hellgren and U. von Barth, Phys. Rev. B 76, 075107 (2007). 10.1103/PhysRevB.76.075107
-
(2007)
Phys. Rev. B
, vol.76
, pp. 075107
-
-
Hellgren, M.1
Von Barth, U.2
-
50
-
-
4243247178
-
-
10.1103/PhysRev.176.589
-
K. S. Singwi, M. P. Tosi, R. H. Land, and A. Sjölander, Phys. Rev. 176, 589 (1968). 10.1103/PhysRev.176.589
-
(1968)
Phys. Rev.
, vol.176
, pp. 589
-
-
Singwi, K.S.1
Tosi, M.P.2
Land, R.H.3
Sjölander, A.4
-
51
-
-
21244505043
-
Fluctuation-dissipation theorem density-functional theory
-
DOI 10.1063/1.1884112, 164106
-
F. Furche and T. Van Voorhis, J. Chem. Phys. 122, 164106 (2005). 10.1063/1.1884112 (Pubitemid 40890442)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.16
, pp. 1-10
-
-
Furche, F.1
Van Voorhis, T.2
-
52
-
-
52349088658
-
-
10.1063/1.2977789
-
F. Furche, J. Chem. Phys. 129, 114105 (2008). 10.1063/1.2977789
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 114105
-
-
Furche, F.1
-
53
-
-
0001180749
-
-
10.1103/PhysRevA.51.2005
-
M. E. Casida, Phys. Rev. A 51, 2005 (1995). 10.1103/PhysRevA.51.2005
-
(1995)
Phys. Rev. A
, vol.51
, pp. 2005
-
-
Casida, M.E.1
-
54
-
-
0007784067
-
-
10.1088/0953-8984/10/41/007
-
T. Kotani, J. Phys.: Condens. Matter 10, 9241 (1998). 10.1088/0953-8984/10/41/007
-
(1998)
J. Phys.: Condens. Matter
, vol.10
, pp. 9241
-
-
Kotani, T.1
-
56
-
-
29744460464
-
Conserving approximations in time-dependent density functional theory
-
DOI 10.1103/PhysRevB.72.235109, 235109
-
U. von Barth, N. E. Dahlen, R. van Leeuwen, and G. Stefanucci, Phys. Rev. B 72, 235109 (2005). 10.1103/PhysRevB.72.235109 (Pubitemid 43029143)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.72
, Issue.23
, pp. 1-10
-
-
Von Barth, U.1
Dahlen, N.E.2
Van Leeuwen, R.3
Stefanucci, G.4
-
59
-
-
33744712364
-
-
10.1103/PhysRevB.32.3883
-
L. J. Sham and M. Schlüter, Phys. Rev. B 32, 3883 (1985). 10.1103/PhysRevB.32.3883
-
(1985)
Phys. Rev. B
, vol.32
, pp. 3883
-
-
Sham, L.J.1
Schlüter, M.2
-
61
-
-
0012050648
-
-
W. G. Aulbur, L. Jönsson, and J. W. Wilkins, Solid State Phys., Adv. Res. Appl. 54, 1 (2000).
-
(2000)
Solid State Phys., Adv. Res. Appl.
, vol.54
, pp. 1
-
-
Aulbur, W.G.1
Jönsson, L.2
Wilkins, J.W.3
-
62
-
-
55649111186
-
-
10.1002/pssb.200743380
-
P. Rinke, A. Qteish, J. Neugebauer, and M. Scheffler, Phys. Status Solidi B 245, 929 (2008). 10.1002/pssb.200743380
-
(2008)
Phys. Status Solidi B
, vol.245
, pp. 929
-
-
Rinke, P.1
Qteish, A.2
Neugebauer, J.3
Scheffler, M.4
-
63
-
-
33750491253
-
Effect of spatial nonlocality on the density functional band gap
-
DOI 10.1103/PhysRevB.74.161103
-
M. Grüning, A. Marini, and A. Rubio, Phys. Rev. B 74, 161103 (R) (2006). 10.1103/PhysRevB.74.161103 (Pubitemid 44656297)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.16
, pp. 161103
-
-
Gruning, M.1
Marini, A.2
Rubio, A.3
-
65
-
-
45749128648
-
-
10.1103/PhysRevB.77.235428
-
C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, and M. Scheffler, Phys. Rev. B 77, 235428 (2008). 10.1103/PhysRevB.77.235428
-
(2008)
Phys. Rev. B
, vol.77
, pp. 235428
-
-
Freysoldt, C.1
Eggert, P.2
Rinke, P.3
Schindlmayr, A.4
Scheffler, M.5
-
66
-
-
68949159355
-
-
V. Blum, F. Hanke, R. Gehrke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Comm. (to be published).
-
Comput. Phys. Comm.
-
-
Blum, V.1
Hanke, F.2
Gehrke, R.3
Havu, P.4
Havu, V.5
Ren, X.6
Reuter, K.7
Scheffler, M.8
-
67
-
-
68949147309
-
-
X. Ren, A. Sanfilippo, V. Blum, P. Rinke, K. Reuter, and M. Scheffler (unpublished).
-
-
-
Ren, X.1
Sanfilippo, A.2
Blum, V.3
Rinke, P.4
Reuter, K.5
Scheffler, M.6
-
69
-
-
0014506077
-
-
10.1103/PhysRevLett.22.1034
-
R. D. Rempt, Phys. Rev. Lett. 22, 1034 (1969). 10.1103/PhysRevLett.22. 1034
-
(1969)
Phys. Rev. Lett.
, vol.22
, pp. 1034
-
-
Rempt, R.D.1
-
70
-
-
33644936253
-
-
10.1103/PhysRevB.72.085108
-
R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005). 10.1103/PhysRevB.72.085108
-
(2005)
Phys. Rev. B
, vol.72
, pp. 085108
-
-
Armiento, R.1
Mattsson, A.E.2
-
71
-
-
0008851085
-
Determination of site specific adsorption energies of CO on copper
-
DOI 10.1023/A:1012755616064
-
S. Vollmer, G. Witte, and C. Woell, Catal. Lett. 77, 97 (2001). 10.1023/A:1012755616064 (Pubitemid 33617940)
-
(2001)
Catalysis Letters
, vol.77
, Issue.1-3
, pp. 97-101
-
-
Vollmer, S.1
Witte, G.2
Woll, C.3
-
72
-
-
0342778780
-
-
10.1016/0042-207X(62)90978-8
-
P. A. Redhead, Vacuum 12, 203 (1962). 10.1016/0042-207X(62)90978-8
-
(1962)
Vacuum
, vol.12
, pp. 203
-
-
Redhead, P.A.1
|