-
1
-
-
0033235339
-
-
RMPHAT 0034-6861,. 10.1103/RevModPhys.71.1253
-
W. Kohn, Rev. Mod. Phys. RMPHAT 0034-6861 71, 1253 (1999). 10.1103/RevModPhys.71.1253
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1253
-
-
Kohn, W.1
-
2
-
-
6944251055
-
-
PHRVAO 0031-899X,. 10.1103/PhysRev.46.618
-
Chr. Møller and M. S. Plesset, Phys. Rev. PHRVAO 0031-899X 46, 618 (1934). 10.1103/PhysRev.46.618
-
(1934)
Phys. Rev.
, vol.46
, pp. 618
-
-
Møller, Chr.1
Plesset, M.S.2
-
3
-
-
84956767824
-
-
PCPSA4 0068-6735,. 10.1017/S0305004100011919
-
D. R. Hartree, Proc. Cambridge Philos. Soc. PCPSA4 0068-6735 24, 89 (1928). 10.1017/S0305004100011919
-
(1928)
Proc. Cambridge Philos. Soc.
, vol.24
, pp. 89
-
-
Hartree, D.R.1
-
4
-
-
67249132447
-
-
ZEPYAA 0044-3328
-
V. Fock, Z. Phys. ZEPYAA 0044-3328 61, 55 (1930).
-
(1930)
Z. Phys.
, vol.61
, pp. 55
-
-
Fock, V.1
-
5
-
-
22944484705
-
Local-MP2 electron correlation method for nonconducting crystals
-
DOI 10.1063/1.1857479, 094113
-
C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson, and M. Schütz, J. Chem. Phys. JCPSA6 0021-9606 122, 094113 (2005). 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
-
6
-
-
49249096257
-
-
JCCHDD 0192-8651,. 10.1002/jcc.20975
-
C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, and D. Usvyat, J. Comput. Chem. JCCHDD 0192-8651 29, 2113 (2008). 10.1002/jcc.20975
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 2113
-
-
Pisani, C.1
Maschio, L.2
Casassa, S.3
Halo, M.4
Schütz, M.5
Usvyat, D.6
-
7
-
-
34247644434
-
-
TCACFW 1432-881X,. 10.1007/s00214-006-0198-x
-
S. Casassa, M. Halo, L. Maschio, C. Roetti, and C. Pisani, Theor. Chem. Acc. TCACFW 1432-881X 117, 781 (2007). 10.1007/s00214-006-0198-x
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 781
-
-
Casassa, S.1
Halo, M.2
Maschio, L.3
Roetti, C.4
Pisani, C.5
-
8
-
-
0035581275
-
Atomic orbital laplace-transformed second-order møller-plesset theory for periodic systems
-
DOI 10.1063/1.1414369
-
P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 115, 9698 (2001). 10.1063/1.1414369 (Pubitemid 33147330)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.21
, pp. 9698-9707
-
-
Ayala, P.Y.1
Konstantin, K.N.2
Kudin, N.3
Scuseria, G.E.4
-
9
-
-
0000405272
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.50.14791
-
S. Suhai, Phys. Rev. B PLRBAQ 0556-2805 50, 14791 (1994). 10.1103/PhysRevB.50.14791
-
(1994)
Phys. Rev. B
, vol.50
, pp. 14791
-
-
Suhai, S.1
-
10
-
-
3743107459
-
-
JCPSA6 0021-9606,. 10.1063/1.471545
-
J. -Q. Sun and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 104, 8553 (1996). 10.1063/1.471545
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 8553
-
-
Sun, J.-Q.1
Bartlett, R.J.2
-
11
-
-
1542531946
-
-
JCPSA6 0021-9606,. 10.1063/1.1637577
-
S. Hirata, R. Podeszwa, M. Tobita, and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 120, 2581 (2004). 10.1063/1.1637577
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 2581
-
-
Hirata, S.1
Podeszwa, R.2
Tobita, M.3
Bartlett, R.J.4
-
12
-
-
33750905549
-
-
PPCPFQ 1463-9076,. 10.1039/b613676a
-
F. R. Manby, D. Alf̀, and M. J. Gillan, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 5178 (2006). 10.1039/b613676a
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 5178
-
-
Manby, F.R.1
Alf̀, D.2
Gillan, M.J.3
-
13
-
-
72449131062
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.80.165109
-
S. J. Nolan, M. J. Gillan, D. Alf̀, N. L. Allan, and F. R. Manby, Phys. Rev. B PLRBAQ 0556-2805 80, 165109 (2009). 10.1103/PhysRevB.80.165109
-
(2009)
Phys. Rev. B
, vol.80
, pp. 165109
-
-
Nolan, S.J.1
Gillan, M.J.2
Alf̀, D.3
Allan, N.L.4
Manby, F.R.5
-
14
-
-
67249119093
-
-
JCPSA6 0021-9606,. 10.1063/1.3126249
-
M. Marsman, A. Grüneis, J. Paier, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 130, 184103 (2009). 10.1063/1.3126249
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 184103
-
-
Marsman, M.1
Grüneis, A.2
Paier, J.3
Kresse, G.4
-
15
-
-
70449382771
-
-
JCPSA6 0021-9606,. 10.1063/1.3250347
-
A. Grüneis, M. Marsman, J. Harl, L. Schimka, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 131, 154115 (2009). 10.1063/1.3250347
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 154115
-
-
Grüneis, A.1
Marsman, M.2
Harl, J.3
Schimka, L.4
Kresse, G.5
-
16
-
-
77949413383
-
-
JCPSA6 0021-9606,. 10.1063/1.3317437
-
J. Paier, B. G. Janesko, T. M. Henderson, G. E. Scuseria, A. Grüneis, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 132, 094103 (2010). 10.1063/1.3317437
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 094103
-
-
Paier, J.1
Janesko, B.G.2
Henderson, T.M.3
Scuseria, G.E.4
Grüneis, A.5
Kresse, G.6
-
17
-
-
70449428121
-
-
JCPSA6 0021-9606,. 10.1063/1.3249965
-
P. Romaniello, S. Guyot, and L. Reining, J. Chem. Phys. JCPSA6 0021-9606 131, 154111 (2009). 10.1063/1.3249965
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 154111
-
-
Romaniello, P.1
Guyot, S.2
Reining, L.3
-
18
-
-
0000449024
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.15.5512
-
D. L. Freeman, Phys. Rev. B PLRBAQ 0556-2805 15, 5512 (1977). 10.1103/PhysRevB.15.5512
-
(1977)
Phys. Rev. B
, vol.15
, pp. 5512
-
-
Freeman, D.L.1
-
19
-
-
26344476922
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.27.3506
-
S. Suhai, Phys. Rev. B PLRBAQ 0556-2805 27, 3506 (1983). 10.1103/PhysRevB.27.3506
-
(1983)
Phys. Rev. B
, vol.27
, pp. 3506
-
-
Suhai, S.1
-
20
-
-
36149016819
-
-
PHRVAO 0031-899X,. 10.1103/PhysRev.139.A796
-
L. Hedin, Phys. Rev. PHRVAO 0031-899X 139, A796 (1965). 10.1103/PhysRev.139.A796
-
(1965)
Phys. Rev.
, vol.139
, pp. 796
-
-
Hedin, L.1
-
21
-
-
25544479230
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.34.5390
-
M. S. Hybertsen and S. G. Louie, Phys. Rev. B PLRBAQ 0556-2805 34, 5390 (1986). 10.1103/PhysRevB.34.5390
-
(1986)
Phys. Rev. B
, vol.34
, pp. 5390
-
-
Hybertsen, M.S.1
Louie, S.G.2
-
22
-
-
35949017553
-
-
PLRAAN 1050-2947,. 10.1103/PhysRevA.28.1237
-
J. Schirmer, L. S. Cederbaum, and O. Walter, Phys. Rev. A PLRAAN 1050-2947 28, 1237 (1983). 10.1103/PhysRevA.28.1237
-
(1983)
Phys. Rev. A
, vol.28
, pp. 1237
-
-
Schirmer, J.1
Cederbaum, L.S.2
Walter, O.3
-
24
-
-
25744460922
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.50.17953
-
P. E. Blöchl, Phys. Rev. B PLRBAQ 0556-2805 50, 17953 (1994). 10.1103/PhysRevB.50.17953
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
-
25
-
-
38849107422
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.77.045136
-
J. Harl and G. Kresse, Phys. Rev. B PLRBAQ 0556-2805 77, 045136 (2008). 10.1103/PhysRevB.77.045136
-
(2008)
Phys. Rev. B
, vol.77
, pp. 045136
-
-
Harl, J.1
Kresse, G.2
-
26
-
-
1642408436
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.69.075102
-
V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PLRBAQ 0556-2805 69, 075102 (2004). 10.1103/PhysRevB.69.075102
-
(2004)
Phys. Rev. B
, vol.69
, pp. 075102
-
-
Staroverov, V.N.1
Scuseria, G.E.2
Tao, J.3
Perdew, J.P.4
-
28
-
-
0003114331
-
-
Semiconductors and Semimetals Vol., edited by J. I. Pankove and T. D. Moustakas (Academic, San Diego)
-
A. Trampert, O. Brandt, and K. H. Ploog, in Crystal Structure of Group III Nitrides, Semiconductors and Semimetals Vol. 50, edited by, J. I. Pankove, and, T. D. Moustakas, (Academic, San Diego, 1998).
-
(1998)
Crystal Structure of Group III Nitrides
, vol.50
-
-
Trampert, A.1
Brandt, O.2
Ploog, K.H.3
-
31
-
-
77956084554
-
-
The experimental crystal structure of sodium is body-centered-cubic (bcc). However, for the present purpose we have employed the face-centered-cubic structure because it is more densely packed and it does not affect the divergence of MP2 for metallic systems. The lattice constant of the face-centered-cubic sodium was chosen such that the volume agrees with the volume of the bcc crystal
-
The experimental crystal structure of sodium is body-centered-cubic (bcc). However, for the present purpose we have employed the face-centered-cubic structure because it is more densely packed and it does not affect the divergence of MP2 for metallic systems. The lattice constant of the face-centered-cubic sodium was chosen such that the volume agrees with the volume of the bcc crystal.
-
-
-
-
32
-
-
84893169025
-
-
JCCHDD 0192-8651,. 10.1002/jcc.540141112
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. JCCHDD 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
33
-
-
84885102778
-
-
edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam), Cha, 10.1016/B978-044451719-7/50084-6
-
M. S. Gordon and M. W. Schmidt, 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), Chap., pp. 1167-1189. 10.1016/B978-044451719-7/50084-6
-
(2005)
Theory and Applications of Computational Chemistry, the First Forty Years
, pp. 1167-1189
-
-
Gordon, M.S.1
Schmidt, M.W.2
-
35
-
-
34547139150
-
-
JCPSA6 0021-9606,. 10.1063/1.2187006
-
J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. ngyán, J. Chem. Phys. JCPSA6 0021-9606 124, 154709 (2006). 10.1063/1.2187006
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 154709
-
-
Paier, J.1
Marsman, M.2
Hummer, K.3
Kresse, G.4
Gerber, I.C.5
Ngyán, J.G.6
-
36
-
-
77956091500
-
-
PBE calculations for BN, BP, BAs, and LiH have been carried out using VASP with the same cutoffs and settings as for the HF calculations
-
PBE calculations for BN, BP, BAs, and LiH have been carried out using VASP with the same cutoffs and settings as for the HF calculations.
-
-
-
-
37
-
-
77955010483
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.81.115126
-
J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B PLRBAQ 0556-2805 81, 115126 (2010). 10.1103/PhysRevB.81.115126
-
(2010)
Phys. Rev. B
, vol.81
, pp. 115126
-
-
Harl, J.1
Schimka, L.2
Kresse, G.3
-
38
-
-
77956090424
-
-
RPA calculations for BN, BP, BAs, and LiH have been carried out using VASP with the same cutoffs and settings as for the MP2 calculations
-
RPA calculations for BN, BP, BAs, and LiH have been carried out using VASP with the same cutoffs and settings as for the MP2 calculations.
-
-
-
-
39
-
-
0001737138
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.60.5211
-
A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B PLRBAQ 0556-2805 60, 5211 (1999). 10.1103/PhysRevB.60.5211
-
(1999)
Phys. Rev. B
, vol.60
, pp. 5211
-
-
Shukla, A.1
Dolg, M.2
Fulde, P.3
Stoll, H.4
-
40
-
-
8344278758
-
-
JPOCEE 0894-3230,. 10.1002/poc.841
-
T. Helgaker, T. A. Ruden, P. Jørgensen, J. Olsen, and W. Klopper, J. Phys. Org. Chem. JPOCEE 0894-3230 17, 913 (2004). 10.1002/poc.841
-
(2004)
J. Phys. Org. Chem.
, vol.17
, pp. 913
-
-
Helgaker, T.1
Ruden, T.A.2
Jørgensen, P.3
Olsen, J.4
Klopper, W.5
-
41
-
-
36149015627
-
-
PHRVAO 0031-899X,. 10.1103/PhysRev.106.364
-
M. Gell-Mann and K. A. Brueckner, Phys. Rev. PHRVAO 0031-899X 106, 364 (1957). 10.1103/PhysRev.106.364
-
(1957)
Phys. Rev.
, vol.106
, pp. 364
-
-
Gell-Mann, M.1
Brueckner, K.A.2
-
42
-
-
0000814248
-
-
JPSOAW 0022-3719,. 10.1088/0022-3719/16/4/017
-
D. L. Freeman, J. Phys. C JPSOAW 0022-3719 16, 711 (1983). 10.1088/0022-3719/16/4/017
-
(1983)
J. Phys. C
, vol.16
, pp. 711
-
-
Freeman, D.L.1
-
43
-
-
34347372420
-
-
PLRBAQ 0556-2805,. 10.1103/PhysRevB.75.235102
-
M. Shishkin and G. Kresse, Phys. Rev. B PLRBAQ 0556-2805 75, 235102 (2007). 10.1103/PhysRevB.75.235102
-
(2007)
Phys. Rev. B
, vol.75
, pp. 235102
-
-
Shishkin, M.1
Kresse, G.2
|