-
1
-
-
0042113153
-
-
PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
2
-
-
84885152846
-
-
in: edited by C.E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, (Elsevier, Amsterdam
-
G. E. Scuseria and V. N. Staroverov, in: Theory and Applications of Computational Chemistry: The First Forty Years, edited by, C.E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005), pp. 669-724.
-
(2005)
Theory and Applications of Computational Chemistry: The First Forty Years
, pp. 669-724
-
-
Scuseria, G.E.1
Staroverov, V.N.2
-
5
-
-
0001132752
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
-
J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982);
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz, J.L.4
-
6
-
-
3343011193
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
-
J. P. Perdew and M. Levy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884 51, 1884 (1983);
-
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1884
-
-
Perdew, J.P.1
Levy, M.2
-
7
-
-
4243209020
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
-
L. J. Sham and M. Schlüter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888 51, 1888 (1983);
-
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1888
-
-
Sham, L.J.1
Schlüter, M.2
-
8
-
-
33744712364
-
-
PRLTAO 1098-0121 10.1103/PhysRevB.32.3883
-
L. J. Sham and M. Schlüter, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.32.3883 32, 3883 (1985).
-
(1985)
Phys. Rev. B
, vol.32
, pp. 3883
-
-
Sham, L.J.1
Schlüter, M.2
-
9
-
-
36149016819
-
-
PHRVAO 0031-899X 10.1103/PhysRev.139.A796
-
L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
-
(1965)
Phys. Rev.
, vol.139
, pp. 796
-
-
Hedin, L.1
-
11
-
-
0000284436
-
-
JCPSA6 0021-9606 10.1063/1.478401
-
M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5029
-
-
Ernzerhof, M.1
Scuseria, G.E.2
-
12
-
-
46749147613
-
-
JCPSA6 0021-9606 10.1063/1.2955460
-
E. N. Brothers, A. F. Izmaylov, J. O. Normand, V. Barone, and G.E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2955460 129, 011102 (2008).
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 011102
-
-
Brothers, E.N.1
Izmaylov, A.F.2
Normand, J.O.3
Barone, V.4
Scuseria, G.E.5
-
13
-
-
0030190741
-
-
CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
-
G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996);
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15
-
-
Kresse, G.1
Furthmüller, J.2
-
14
-
-
2442537377
-
-
CMMSEM 1098-0121 10.1103/PhysRevB.54.11169
-
G. Kresse and J. Furthmüller, Phys. Rev. B CMMSEM 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169
-
-
Kresse, G.1
Furthmüller, J.2
-
16
-
-
52949098379
-
-
CMMSEM 1098-0121 10.1103/PhysRevB.78.121201
-
J. Paier, M. Marsman, and G. Kresse, Phys. Rev. B CMMSEM 1098-0121 10.1103/PhysRevB.78.121201 78, 121201 (2008);
-
(2008)
Phys. Rev. B
, vol.78
, pp. 121201
-
-
Paier, J.1
Marsman, M.2
Kresse, G.3
-
17
-
-
50149093649
-
-
JCCHDD 0192-8651 10.1002/jcc.21057
-
J. Hafner, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.21057 29, 2044 (2008).
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 2044
-
-
Hafner, J.1
-
20
-
-
0001388602
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.53.3764
-
A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.3764 53, 3764 (1996).
-
(1996)
Phys. Rev. B
, vol.53
, pp. 3764
-
-
Seidl, A.1
Görling, A.2
Vogl, P.3
Majewski, J.A.4
Levy, M.5
-
21
-
-
4244176615
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.62.2160
-
F. Gygi and A. Baldereschi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.2160 62, 2160 (1989).
-
(1989)
Phys. Rev. Lett.
, vol.62
, pp. 2160
-
-
Gygi, F.1
Baldereschi, A.2
-
22
-
-
0001696531
-
-
Note that this is similar to the sX LDA method [see, e.g., PRBMDO 1098-0121 10.1103/PhysRevB.41.7868
-
Note that this is similar to the sX LDA method [see, e.g. D. M. Bylander and L. Kleinman, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.41.7868 41, 7868 (1990)], where Sigma is replaced by a Thomas-Fermi-screened exchange part of the LDA xc functional.
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7868
-
-
Bylander, D.M.1
Kleinman, L.2
-
24
-
-
77957592172
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.085208
-
S. J. Clark and J. Robertson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.085208 82, 085208 (2010).
-
(2010)
Phys. Rev. B
, vol.82
, pp. 085208
-
-
Clark, S.J.1
Robertson, J.2
-
25
-
-
75849121602
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.104.056401
-
J. Vidal, S. Botti, P. Olsson, J-F. Guillemoles, and L. Reining, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.056401 104, 056401 (2010).
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 056401
-
-
Vidal, J.1
Botti, S.2
Olsson, P.3
Guillemoles, J.-F.4
Reining, L.5
-
26
-
-
20144367100
-
-
ZEKRDZ 0044-2968 10.1524/zkri.220.5.558.65066
-
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y.Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph.Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L.Retenir, R. W. Godby, G. Onida, D. R. Hamann, and D. C. Allan, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5. 558.65066 220, 558 (2005).
-
(2005)
Z. Kristallogr.
, vol.220
, pp. 558
-
-
Gonze, X.1
Rignanese, G.-M.2
Verstraete, M.3
Beuken, J.-M.4
Pouillon, Y.5
Caracas, R.6
Jollet, F.7
Torrent, M.8
Zerah, G.9
Mikami, M.10
Ghosez, Ph.11
Veithen, M.12
Raty, J.-Y.13
Olevano, V.14
Bruneval, F.15
Retenir, L.16
Godby, R.W.17
Onida, G.18
Hamann, D.R.19
Allan, D.C.20
more..
-
27
-
-
33751249913
-
-
ZEKRDZ 1468-6996 10.1016/j.stam.2006.03.009
-
M. Cardona, Sci. Technol. Adv. Mater. ZEKRDZ 1468-6996 10.1016/j.stam.2006.03.009 7, S60 (2006).
-
(2006)
Sci. Technol. Adv. Mater.
, vol.7
, pp. 60
-
-
Cardona, M.1
-
28
-
-
66249138876
-
-
ZEKRDZ 1098-0121 10.1103/PhysRevB.79.165209
-
R. Laskowski, N. E. Christensen, P. Blaha, and B. Palanivel, Phys. Rev. B ZEKRDZ 1098-0121 10.1103/PhysRevB.79.165209 79, 165209 (2009).
-
(2009)
Phys. Rev. B
, vol.79
, pp. 165209
-
-
Laskowski, R.1
Christensen, N.E.2
Blaha, P.3
Palanivel, B.4
-
29
-
-
77950192122
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.104.136401
-
J. Vidal, F. Trani, F. Bruneval, and M. A. L. Marques, and S.Botti, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.136401 104, 136401 (2010).
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 136401
-
-
Vidal, J.1
Trani, F.2
Bruneval, F.3
Marques, M.A.L.4
Botti, S.5
-
30
-
-
0010592601
-
-
PRLTAO 1098-0121 10.1103/PhysRevB.51.17196
-
V. Fiorentini and A. Baldereschi, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.51.17196 51, 17196 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 17196
-
-
Fiorentini, V.1
Baldereschi, A.2
-
31
-
-
0000559592
-
-
IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1999)75:4/5<885::AID-QUA533. 0.CO;2-F
-
C. Gutle, A. Savin, J. B. Krieger, and J. Chen, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1999)75:4/5<885::AID-QUA533.0.CO;2-F 75, 885 (1999).
-
(1999)
Int. J. Quantum Chem.
, vol.75
, pp. 885
-
-
Gutle, C.1
Savin, A.2
Krieger, J.B.3
Chen, J.4
-
32
-
-
84987055345
-
-
IJQCB2 0020-7608 10.1002/qua.560050206
-
G. Sperber, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560050206 5, 189 (1971);
-
(1971)
Int. J. Quantum Chem.
, vol.5
, pp. 189
-
-
Sperber, G.1
-
33
-
-
0001081212
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.16.891
-
W. P. Wang and R. G. Parr, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.16.891 16, 891 (1977);
-
(1977)
Phys. Rev. A
, vol.16
, pp. 891
-
-
Wang, W.P.1
Parr, R.G.2
-
35
-
-
52949121365
-
-
JCPSA6 0021-9606 10.1063/1.2978377
-
A. V. Krukau, G. E. Scuseria, J. P. Perdew, and A. Savin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2978377 129, 124103 (2008).
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 124103
-
-
Krukau, A.V.1
Scuseria, G.E.2
Perdew, J.P.3
Savin, A.4
-
37
-
-
66649086821
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.226401
-
F. Tran and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.226401 102, 226401 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 226401
-
-
Tran, F.1
Blaha, P.2
-
38
-
-
79551590529
-
-
Note that, in principle, there is a contribution to the potential due to the variation of the mixing parameter α with the density. In these calculations we have neglected this term. However, we believe this to be a very good approximation due to the robustness of g to the actual details of the calculation of the density.
-
Note that, in principle, there is a contribution to the potential due to the variation of the mixing parameter α with the density. In these calculations we have neglected this term. However, we believe this to be a very good approximation due to the robustness of g to the actual details of the calculation of the density.
-
-
-
-
39
-
-
33845518500
-
-
JCPSA6 0021-9606 10.1063/1.2404663
-
A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). Note that a local-hybrid functional is a nonlocal functional.
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 224106
-
-
Krukau, A.V.1
Vydrov, O.A.2
Izmaylov, A.F.3
Scuseria, G.E.4
-
40
-
-
33745137071
-
-
JCPSA6 0021-9606 10.1063/1.2213970
-
A. D. Becke and E. R. Johnson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2213970 124, 221101 (2006).
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 221101
-
-
Becke, A.D.1
Johnson, E.R.2
-
41
-
-
41549109757
-
-
JCPSA6 1098-0121 10.1103/PhysRevB.77.165106
-
R. Armiento, S. Kümmel, and T. Körzdörfer, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.77.165106 77, 165106 (2008).
-
(2008)
Phys. Rev. B
, vol.77
, pp. 165106
-
-
Armiento, R.1
Kümmel, S.2
Körzdörfer, T.3
-
44
-
-
33846410438
-
-
PHRVAO 0031-899X 10.1103/PhysRev.81.385
-
J. C. Slater, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.81.385 81, 385 (1951).
-
(1951)
Phys. Rev.
, vol.81
, pp. 385
-
-
Slater, J.C.1
-
45
-
-
68249131176
-
-
JCPSA6 0021-9606 10.1063/1.3176515
-
A. P. Gaiduk and V. N. Staroverov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3176515 131, 044107 (2009);
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 044107
-
-
Gaiduk, A.P.1
Staroverov, V.N.2
-
47
-
-
77954869482
-
-
JCPSA6 1098-0121 10.1103/PhysRevB.81.195103
-
E. Räsänen, S. Pittalis, and C. R. Proetto, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.81.195103 81, 195103 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 195103
-
-
Räsänen, E.1
Pittalis, S.2
Proetto, C.R.3
|