-
1
-
-
0042113153
-
-
10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
4
-
-
33645898818
-
-
10.1103/PhysRevB.45.13244
-
J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13244
-
-
Perdew, J.P.1
Wang, Y.2
-
7
-
-
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
-
8
-
-
4243553426
-
-
10.1103/PhysRevA.38.3098
-
A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
9
-
-
33751157732
-
-
10.1021/j100096a001
-
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
11
-
-
84860123425
-
-
10.1063/1.4704546
-
K. Burke, J. Chem. Phys. 136, 150901 (2012). 10.1063/1.4704546
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 150901
-
-
Burke, K.1
-
12
-
-
0003838470
-
-
in, edited by V. E. van Doren, C. van Alsenoy, and P. Geerlings (American Institute of Physics).
-
J. P. Perdew and K. Schmidt, in Density Functional Theory and Its Applications to Materials, edited by, V. E. van Doren, C. van Alsenoy, and, P. Geerlings, (American Institute of Physics, 2001).
-
(2001)
Density Functional Theory and Its Applications to Materials
-
-
Perdew, J.P.1
Schmidt, K.2
-
13
-
-
79961076735
-
-
10.1103/PhysRevB.83.121410
-
J. Sun, M. Marsman, A. Ruzsinszky, G. Kresse, and J. P. Perdew, Phys. Rev. B 83, 121410(R) (2011). 10.1103/PhysRevB.83.121410
-
(2011)
Phys. Rev. B
, vol.83
-
-
Sun, J.1
Marsman, M.2
Ruzsinszky, A.3
Kresse, G.4
Perdew, J.P.5
-
14
-
-
41849095114
-
-
10.1103/PhysRevLett.100.136406
-
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008). 10.1103/PhysRevLett.100.136406
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 136406
-
-
Perdew, J.P.1
Ruzsinszky, A.2
Csonka, G.I.3
Vydrov, O.A.4
Scuseria, G.E.5
Constantin, L.A.6
Zhou, X.7
Burke, K.8
-
15
-
-
0242593713
-
-
10.1103/PhysRevLett.91.146401
-
J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 146401
-
-
Tao, J.1
Perdew, J.P.2
Staroverov, V.N.3
Scuseria, G.E.4
-
16
-
-
68749089937
-
-
10.1103/PhysRevLett.103.026403
-
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009); 10.1103/PhysRevLett.103.026403
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 026403
-
-
Perdew, J.P.1
Ruzsinszky, A.2
Csonka, G.I.3
Constantin, L.A.4
Sun, J.5
-
17
-
-
79960622513
-
-
10.1103/PhysRevLett.106.179902
-
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 106, 179902 (2011). 10.1103/PhysRevLett.106.179902
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 179902
-
-
Perdew, J.P.1
Ruzsinszky, A.2
Csonka, G.I.3
Constantin, L.A.4
Sun, J.5
-
19
-
-
0347319419
-
-
10.1063/1.1626543
-
V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003); 10.1063/1.1626543
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 12129
-
-
Staroverov, V.N.1
Scuseria, G.E.2
Tao, J.3
Perdew, J.P.4
-
20
-
-
11144298784
-
-
(erratum). 10.1063/1.1795692
-
V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 121, 11507 (2004) (erratum). 10.1063/1.1795692
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 11507
-
-
Staroverov, V.N.1
Scuseria, G.E.2
Tao, J.3
Perdew, J.P.4
-
22
-
-
0000735247
-
-
10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8
-
S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (1999). 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8
-
(1999)
Int. J. Quantum Chem.
, vol.75
, pp. 889
-
-
Kurth, S.1
Perdew, J.P.2
Blaha, P.3
-
24
-
-
84872149706
-
-
10.1021/ct300868x
-
P. Hao, J. Sun, B. Xiao, A. Ruzsinszky, G. I. Csonka, J. Tao, S. Glindmeyer, and J. P. Perdew, J. Chem. Theor. Comput. 9, 355 (2013). 10.1021/ct300868x
-
(2013)
J. Chem. Theor. Comput.
, vol.9
, pp. 355
-
-
Hao, P.1
Sun, J.2
Xiao, B.3
Ruzsinszky, A.4
Csonka, G.I.5
Tao, J.6
Glindmeyer, S.7
Perdew, J.P.8
-
30
-
-
84862560607
-
-
10.1103/PhysRevLett.108.253002
-
J. C. Snyder, M. Rupp, K. Hansen, K.-R. Mueller, and K. Burke, Phys. Rev. Lett. 108, 253002 (2012). 10.1103/PhysRevLett.108.253002
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 253002
-
-
Snyder, J.C.1
Rupp, M.2
Hansen, K.3
Mueller, K.-R.4
Burke, K.5
-
31
-
-
56849128244
-
-
10.1103/PhysRevA.78.052513
-
J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria, Phys. Rev. A 78, 052513 (2008). 10.1103/PhysRevA.78.052513
-
(2008)
Phys. Rev. A
, vol.78
, pp. 052513
-
-
Perdew, J.P.1
Staroverov, V.N.2
Tao, J.3
Scuseria, G.E.4
-
32
-
-
3242718844
-
-
10.1103/PhysRevLett.92.246401
-
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
34
-
-
0037039459
-
-
10.1063/1.1424928
-
Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002). 10.1063/1.1424928
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 515
-
-
Wu, Q.1
Yang, W.2
-
35
-
-
22944434538
-
-
10.1063/1.1844493
-
A. D. Becke, J. Chem. Phys. 122, 064101 (2005). 10.1063/1.1844493
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 064101
-
-
Becke, A.D.1
-
36
-
-
20844452831
-
-
10.1063/1.1884601
-
A. D. Becke, J. Chem. Phys. 122, 154104 (2005). 10.1063/1.1884601
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 154104
-
-
Becke, A.D.1
-
37
-
-
23444462078
-
-
10.1063/1.1949201
-
A. D. Becke, J. Chem. Phys. 123, 024101 (2005). 10.1063/1.1949201
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 024101
-
-
Becke, A.D.1
-
38
-
-
28344439628
-
-
10.1063/1.2065267
-
A. D. Becke, J. Chem. Phys. 123, 154101 (2005). 10.1063/1.2065267
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 154101
-
-
Becke, A.D.1
-
39
-
-
33750559983
-
-
10.1002/jcc.20495
-
S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787
-
-
Grimme, S.1
-
40
-
-
77951680464
-
-
10.1063/1.3382344
-
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
45
-
-
84870596239
-
-
10.1103/PhysRevLett.109.233203
-
A. Ruzsinszky, J. P. Perdew, J. Tao, G. I. Csonka, and J. M. Pitarke, Phys. Rev. Lett. 109, 233203 (2012). 10.1103/PhysRevLett.109.233203
-
(2012)
Phys. Rev. Lett.
, vol.109
, pp. 233203
-
-
Ruzsinszky, A.1
Perdew, J.P.2
Tao, J.3
Csonka, G.I.4
Pitarke, J.M.5
-
47
-
-
34250817103
-
-
10.1063/1.464304
-
A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
50
-
-
0344718335
-
-
10.1063/1.475007
-
A. D. Becke, J. Chem. Phys. 107, 8554 (1997). 10.1063/1.475007
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 8554
-
-
Becke, A.D.1
-
53
-
-
84873586204
-
-
GAUSSIAN development version Revision g.01, Gaussian Inc., Wallingford, CT.
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN development version Revision g.01, Gaussian Inc., Wallingford, CT, 2009.
-
(2009)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
55
-
-
26844534384
-
-
10.1063/1.438955
-
R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980). 10.1063/1.438955
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
59
-
-
0000109748
-
-
10.1063/1.473182
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997). 10.1063/1.473182
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1063
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
60
-
-
22244474611
-
-
10.1063/1.476538
-
L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 109, 42 (1998). 10.1063/1.476538
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 42
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
63
-
-
0001213712
-
-
10.1063/1.481336
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000). 10.1063/1.481336
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 7374
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
64
-
-
84873599603
-
-
2 was included in the G2/97 and G3/99 test sets following Ref..
-
2 was included in the G2/97 and G3/99 test sets following Ref..
-
-
-
-
65
-
-
33744470857
-
-
10.1039/b600027d
-
P. Jurečka, J. Šponer, J. Černý, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006). 10.1039/b600027d
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1985
-
-
Jurečka, P.1
Šponer, J.2
Černý, J.3
Hobza, P.4
-
69
-
-
84890021933
-
-
10.1080/00268977000101561
-
S. F. Boys and F. Bernadi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
-
(1970)
Mol. Phys.
, vol.19
, pp. 553
-
-
Boys, S.F.1
Bernadi, F.2
-
70
-
-
0035147937
-
-
10.1063/1.1321305
-
L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 114, 108 (2001). 10.1063/1.1321305
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 108
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
72
-
-
3343014210
-
-
10.1103/PhysRevLett.82.2544
-
J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999); 10.1103/PhysRevLett.82.2544
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2544
-
-
Perdew, J.P.1
Kurth, S.2
Zupan, A.3
Blaha, P.4
-
73
-
-
85037507382
-
-
10.1103/PhysRevLett.82.5179
-
J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 5179(E) (1999). 10.1103/PhysRevLett.82.5179
-
(1999)
Phys. Rev. Lett.
, vol.82
-
-
Perdew, J.P.1
Kurth, S.2
Zupan, A.3
Blaha, P.4
-
75
-
-
69649107938
-
-
10.1103/PhysRevA.70.012502
-
V. N. Staroverov, G. E. Scuseria, J. P. Perdew, J. Tao, and E. R. Davidson, Phys. Rev. A 70, 012502 (2004). 10.1103/PhysRevA.70.012502
-
(2004)
Phys. Rev. A
, vol.70
, pp. 012502
-
-
Staroverov, V.N.1
Scuseria, G.E.2
Perdew, J.P.3
Tao, J.4
Davidson, E.R.5
-
76
-
-
84862168811
-
-
10.1021/ct300269u
-
A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka, J. Chem. Theory Comput. 8, 2078 (2012). 10.1021/ct300269u
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 2078
-
-
Ruzsinszky, A.1
Sun, J.2
Xiao, B.3
Csonka, G.I.4
-
77
-
-
67651148334
-
-
10.1063/1.3177061
-
E. R. Johnson, A. D. Becke, C. D. Sherrill, and G. A. DiLabio, J. Chem. Phys. 131, 034111 (2009). 10.1063/1.3177061
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 034111
-
-
Johnson, E.R.1
Becke, A.D.2
Sherrill, C.D.3
Dilabio, G.A.4
-
78
-
-
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
|