-
1
-
-
10644250257
-
Phys. Rev
-
Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
-
(1964)
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
2
-
-
36749106524
-
J. Chem. Phys
-
Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396.
-
(1979)
, vol.71
, pp. 3396
-
-
Dunlap, B.I.1
Connolly, J.W.D.2
Sabin, J.R.3
-
3
-
-
4043140349
-
Phys. Rev. Lett
-
Kohn, W. Phys. Rev. Lett. 1996, 76, 3168.
-
(1996)
, vol.76
, pp. 3168
-
-
Kohn, W.1
-
4
-
-
0033197383
-
Phys. Status Solidi
-
Artacho, E.; Sánchez-Portal, D.; Ordejoń, P.; García, A.; Soler, J. M. Phys. Status Solidi (b) 1999, 215, 809.
-
(1999)
, vol.215
, pp. 809
-
-
Artacho, E.1
Sánchez-Portal, D.2
Ordejoń, P.3
García, A.4
Soler, J.M.5
-
5
-
-
84903788982
-
Los Alamos National Laboratory
-
LA-CC 01-2. LA-CC-04-086
-
Bock, N.; Challacombe, M.; Chee-Kwan, G.; Henkleman, G.; Nemeth, K.; Niklasson, A.-M.-N.; Odell, A.; Schwegler, E.; Tymczak, C.-J.; Weber, V. Los Alamos National Laboratory (LA-CC 01-2. LA-CC-04-086).
-
-
-
Bock, N.1
Challacombe, M.2
Chee-Kwan, G.3
Henkleman, G.4
Nemeth, K.5
Niklasson, A.-M.-N.6
Odell, A.7
Schwegler, E.8
Tymczak, C.-J.9
Weber, V.10
-
6
-
-
33746563448
-
-
PCCP
-
Shao, Y. et al., PCCP 2006, 8, 3172.
-
(2006)
, vol.8
, pp. 3172
-
-
Shao, Y.1
-
7
-
-
15344345714
-
Comput. Phys. Commun
-
VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103.
-
(2005)
, vol.167
, pp. 103
-
-
VandeVondele, J.1
Krack, M.2
Mohamed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
8
-
-
0037171091
-
J. Phys. Condens. Matter
-
Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. J. Phys. Condens. Matter 2002, 14, 2745.
-
(2002)
, vol.14
, pp. 2745
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
García, A.4
Junquera, J.5
Ordejon, P.6
Sanchez-Portal, D.7
-
9
-
-
0001653304
-
Phys. Rev. B
-
Kenny, S. D.; Horsfield, A. P.; Fujitani, H. Phys. Rev. B 2000, 62, 4899.
-
(2000)
, vol.62
, pp. 4899
-
-
Kenny, S.D.1
Horsfield, A.P.2
Fujitani, H.3
-
10
-
-
0037495068
-
Phys. Rev. B
-
Ozaki, T. Phys. Rev. B 2003, 67, 155108.
-
(2003)
, vol.67
, pp. 155108
-
-
Ozaki, T.1
-
11
-
-
33646139389
-
Phys. Status Solidi
-
Bowler, D. R.; Choudhury, R.; Gillan, M. J.; Miyazaki, T. Phys. Status Solidi (b) 2006, 243, 989.
-
(2006)
, vol.243
, pp. 989
-
-
Bowler, D.R.1
Choudhury, R.2
Gillan, M.J.3
Miyazaki, T.4
-
12
-
-
43049150450
-
J. Phys. Condens. Matter
-
Skylaris, C. K.; Haynes, P. D.; Mostofi, A. A.; Payne, M. C. J. Phys. Condens. Matter 2008, 20, 064209.
-
(2008)
, vol.20
, pp. 064209
-
-
Skylaris, C.K.1
Haynes, P.D.2
Mostofi, A.A.3
Payne, M.C.4
-
13
-
-
0026171362
-
Physica B
-
Perdew, J. P. Physica B 1991, 172, 1.
-
(1991)
, vol.172
, pp. 1
-
-
Perdew, J.P.1
-
14
-
-
3343014210
-
Phys. Rev. Lett
-
Perdew, J. P.; Kurth, S.; Zupan, A.; Blaha, P. Phys. Rev. Lett. 1999, 82, 2544.
-
(1999)
, vol.82
, pp. 2544
-
-
Perdew, J.P.1
Kurth, S.2
Zupan, A.3
Blaha, P.4
-
15
-
-
0000189651
-
J. Chem. Phys
-
Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
-
(1993)
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
16
-
-
0001437693
-
Phys. Rev. B
-
Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Phys. Rev. B 1991, 44, 943.
-
(1991)
, vol.44
, pp. 943
-
-
Anisimov, V.I.1
Zaanen, J.2
Andersen, O.K.3
-
17
-
-
0001161603
-
Phys. Rev. Lett
-
Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425.
-
(1982)
, vol.48
, pp. 1425
-
-
Kleinman, L.1
Bylander, D.M.2
-
18
-
-
24544460330
-
Phys. Rev. Lett
-
Hamann, D. R.; Schlüter, M.; Chiang, C. Phys. Rev. Lett. 1979, 43, 1494.
-
(1979)
, vol.43
, pp. 1494
-
-
Hamann, D.R.1
Schlüter, M.2
Chiang, C.3
-
19
-
-
33645426115
-
Phys. Rev. B
-
Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
-
(1991)
, vol.43
, pp. 1993
-
-
Troullier, N.1
Martins, J.L.2
-
20
-
-
3743131895
-
J. Phys. C
-
Kerker, G. P. J. Phys. C 1980, 13, L189.
-
(1980)
, vol.13
-
-
Kerker, G.P.1
-
21
-
-
20544463457
-
Phys. Rev. B
-
Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
-
(1990)
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
22
-
-
25744460922
-
Phys. Rev. B
-
Blöchl, P. E. Phys. Rev. B 1994, 50, 17953.
-
(1994)
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
-
23
-
-
67650283532
-
Phys. Rev. B
-
Bilić, A.; Gale, J. D. Phys. Rev. B 2009, 79, 174107.
-
(2009)
, vol.79
, pp. 174107
-
-
Bilić, A.1
Gale, J.D.2
-
24
-
-
0000549623
-
Phys. Rev. B
-
Louie, S. G.; Froyen, S.; Cohen, M. L. Phys. Rev. B 1982, 26, 1738.
-
(1982)
, vol.26
, pp. 1738
-
-
Louie, S.G.1
Froyen, S.2
Cohen, M.L.3
-
25
-
-
0001001106
-
J. Chim. Phys. Phys. Chim. Biol
-
Ahlrichs, R.; Taylor, P. R. J. Chim. Phys. Phys. Chim. Biol. 1981, 78, 315.
-
(1981)
, vol.78
, pp. 315
-
-
Ahlrichs, R.1
Taylor, P.R.2
-
26
-
-
36549099234
-
J. Chem. Phys
-
Becke, A. D.; Dickson, R. M. J. Chem. Phys. 1990, 92, 3610.
-
(1990)
, vol.92
, pp. 3610
-
-
Becke, A.D.1
Dickson, R.M.2
-
27
-
-
34447260582
-
J. Chem. Phys
-
Delley, B. J. Chem. Phys. 1990, 92, 508.
-
(1990)
, vol.92
, pp. 508
-
-
Delley, B.1
-
29
-
-
84886526326
-
Phys. Rev. B
-
Junquera, J.; Paz, O.; Sanchez-Portal, D.; Artacho, E. Phys. Rev. B 2001, 64.
-
(2001)
, pp. 64
-
-
Junquera, J.1
Paz, O.2
Sanchez-Portal, D.3
Artacho, E.4
-
30
-
-
0037113457
-
Phys. Rev. B
-
Anglada, E.; Soler, J. M.; Junquera, J.; Artacho, E. Phys. Rev. B 2002, 66, 205101.
-
(2002)
, vol.66
, pp. 205101
-
-
Anglada, E.1
Soler, J.M.2
Junquera, J.3
Artacho, E.4
-
31
-
-
0006838610
-
Int. J. Quantum Chem
-
Sanchez-Portal, D.; Ordejon, P.; Artacho, E.; Soler, J. M. Int. J. Quantum Chem. 1997, 65, 453.
-
(1997)
, vol.65
, pp. 453
-
-
Sanchez-Portal, D.1
Ordejon, P.2
Artacho, E.3
Soler, J.M.4
-
32
-
-
26544438992
-
Phys. Rev. B
-
Causa, M.; Dovesi, R.; Pisani, C.; Roetti, C. Phys. Rev. B 1986, 33, 1308.
-
(1986)
, vol.33
, pp. 1308
-
-
Causa, M.1
Dovesi, R.2
Pisani, C.3
Roetti, C.4
-
33
-
-
84864231251
-
Phys. Rev. B
-
García-Gil, S.; García, A.; Lorente, N.; Ordejon, P. Phys. Rev. B 2009, 79, 075441.
-
(2009)
, vol.79
, pp. 075441
-
-
García-Gil, S.1
García, A.2
Lorente, N.3
Ordejon, P.4
-
34
-
-
84890021933
-
Mol. Phys
-
Boys, S. B.; Bernardi, F. Mol. Phys. 1970, 19, 553.
-
(1970)
, vol.19
, pp. 553
-
-
Boys, S.B.1
Bernardi, F.2
-
35
-
-
0000396658
-
J. Comput. Phys
-
Greengard, L.; Rokhlin, V. J. Comput. Phys. 1987, 73, 325.
-
(1987)
, vol.73
, pp. 325
-
-
Greengard, L.1
Rokhlin, V.2
-
36
-
-
0001360121
-
Phys. Rev. B
-
Chelikowsky, J. R.; Troullier, N.; Wu, K.; Saad, Y. Phys. Rev. B 1994, 50, 11355.
-
(1994)
, vol.50
, pp. 11355
-
-
Chelikowsky, J.R.1
Troullier, N.2
Wu, K.3
Saad, Y.4
-
37
-
-
84966233568
-
Math. Comput
-
Brandt, A. Math. Comput. 1977, 31, 333.
-
(1977)
, vol.31
, pp. 333
-
-
Brandt, A.1
-
39
-
-
43049102068
-
J. Phys. Condens. Matter
-
Artacho, E.; Anglada, E.; Dieguez, O.; Gale, J. D.; García, A.; Junquera, J.; Martin, R. M.; Ordejon, P.; Pruneda, J. M.; Sanchez-Portal, D.; Soler, J. M. J. Phys. Condens. Matter 2008, 20, 064208.
-
(2008)
, vol.20
, pp. 064208
-
-
Artacho, E.1
Anglada, E.2
Dieguez, O.3
Gale, J.D.4
García, A.5
Junquera, J.6
Martin, R.M.7
Ordejon, P.8
Pruneda, J.M.9
Sanchez-Portal, D.10
Soler, J.M.11
-
40
-
-
33645466023
-
Phys. Rev. B
-
Anglada, E.; Soler, J. M. Phys. Rev. B 2006, 73, 115122.
-
(2006)
, vol.73
, pp. 115122
-
-
Anglada, E.1
Soler, J.M.2
-
41
-
-
0043049887
-
J. Chem. Phys
-
Becke, A. D. J. Chem. Phys. 1988, 88, 2547.
-
(1988)
, vol.88
, pp. 2547
-
-
Becke, A.D.1
-
42
-
-
1842816907
-
Phys. Rev. B
-
Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
-
(1976)
, vol.13
, pp. 5188
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
43
-
-
0000025086
-
Phys. Rev. B
-
Moreno, J.; Soler, J. M. Phys. Rev. B 1992, 45, 13891.
-
(1992)
, vol.45
, pp. 13891
-
-
Moreno, J.1
Soler, J.M.2
-
44
-
-
0033246389
-
Rev. Mod. Phys
-
Goedecker, S. Rev. Mod. Phys. 1999, 71, 1085.
-
(1999)
, vol.71
, pp. 1085
-
-
Goedecker, S.1
-
45
-
-
47249098309
-
J. Phys. Condens. Matter
-
Bowler, D. R.; Fattebert, J. L.; Gillan, M. J.; Haynes, P. D.; Skylaris, C. K. J. Phys. Condens. Matter 2008, 20, 290301.
-
(2008)
, vol.20
, pp. 290301
-
-
Bowler, D.R.1
Fattebert, J.L.2
Gillan, M.J.3
Haynes, P.D.4
Skylaris, C.K.5
-
46
-
-
0003234339
-
ARPACK Users' Guide: Solution of Large-Scale Eigenvalue Problems with Implicitly Restarted Arnoldi Methods
-
Philadelphia
-
Lehoucq, R. B.; Sorensen, D. C.; Yang, C. ARPACK Users' Guide: Solution of Large-Scale Eigenvalue Problems with Implicitly Restarted Arnoldi Methods, Society for Industrial and Applied Mathematics, Philadelphia, 1998.
-
(1998)
Society for Industrial and Applied Mathematics
-
-
Lehoucq, R.B.1
Sorensen, D.C.2
Yang, C.3
-
47
-
-
0032131147
-
SIAM J. Sci. Comput
-
Karypis, G.; Kumar, V. SIAM J. Sci. Comput. 1999, 20, 359.
-
(1999)
, vol.20
, pp. 359
-
-
Karypis, G.1
Kumar, V.2
-
49
-
-
0011621942
-
Phys. Rev. Lett
-
Yang, W. Phys. Rev. Lett. 1991, 66, 1438.
-
(1991)
, vol.66
, pp. 1438
-
-
Yang, W.1
-
50
-
-
0043144732
-
J. Chem. Phys
-
Yang, W.; Lee, T.-S. J. Chem. Phys. 1995, 103, 5674.
-
(1995)
, vol.103
, pp. 5674
-
-
Yang, W.1
Lee, T.-S.2
-
51
-
-
47249166012
-
J. Phys. Condens. Matter
-
Cankurtaran, B. O.; Gale, J. D.; Ford, M. J. J. Phys. Condens. Matter 2008, 20, 294208.
-
(2008)
, vol.20
, pp. 294208
-
-
Cankurtaran, B.O.1
Gale, J.D.2
Ford, M.J.3
-
52
-
-
0001499720
-
J. Comput. Chem
-
van der Vaart, A.; Gogonea, V.; Dixon, S. L.; Merz, Jr, K. M. J. Comput. Chem. 2000, 21, 1494.
-
(2000)
, vol.21
, pp. 1494
-
-
van der Vaart, A.1
Gogonea, V.2
Dixon, S.L.3
Merz Jr, K.M.4
-
53
-
-
36149015994
-
Rev. Mod. Phys
-
Coleman, A. J. Rev. Mod. Phys. 1963, 35, 668.
-
(1963)
, vol.35
, pp. 668
-
-
Coleman, A.J.1
-
54
-
-
0011407476
-
Rev. Mod. Phys
-
McWeeny, R. Rev. Mod. Phys. 1960, 32, 335.
-
(1960)
, vol.32
, pp. 335
-
-
McWeeny, R.1
-
55
-
-
0037109945
-
Phys. Rev. B
-
Niklasson, A. M. N. Phys. Rev. B 2002, 66, 155115.
-
(2002)
, vol.66
, pp. 155115
-
-
Niklasson, A.M.N.1
-
56
-
-
35949007371
-
Phys. Rev. B
-
Li, X. P.; Nunes, R. W.; Vanderbilt, D. Phys. Rev. B 1993, 47, 10891.
-
(1993)
, vol.47
, pp. 10891
-
-
Li, X.P.1
Nunes, R.W.2
Vanderbilt, D.3
-
57
-
-
5244240756
-
J. Chem. Phys
-
Millam, J. M.; Scuseria, G. E. J. Chem. Phys. 1997, 106, 5569.
-
(1997)
, vol.106
, pp. 5569
-
-
Millam, J.M.1
Scuseria, G.E.2
-
58
-
-
0001514496
-
J. Chem. Phys
-
Challacombe, M. J. Chem. Phys. 1999, 110, 2332.
-
(1999)
, vol.110
, pp. 2332
-
-
Challacombe, M.1
-
59
-
-
4243690324
-
Phys. Rev. B
-
Mazari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847.
-
(1997)
, vol.56
, pp. 12847
-
-
Mazari, N.1
Vanderbilt, D.2
-
60
-
-
0000303596
-
Phys. Rev. B
-
Kim, J.; Mauri, F.; Galli, G. Phys. Rev. B 1995, 52, 1640.
-
(1995)
, vol.52
, pp. 1640
-
-
Kim, J.1
Mauri, F.2
Galli, G.3
-
61
-
-
3843092725
-
J. Phys. Condens. Matter
-
García-Suárez, V. M.; Newman, C. M.; Lambert, C. J.; Pruneda, J. M.; Ferrer, J. J. Phys. Condens. Matter 2004, 16, 5453.
-
(2004)
, vol.16
, pp. 5453
-
-
García-Suárez, V.M.1
Newman, C.M.2
Lambert, C.J.3
Pruneda, J.M.4
Ferrer, J.5
-
62
-
-
84986524957
-
Chem. Phys. Lett
-
Pulay, P. Chem. Phys. Lett. 1980, 73, 393.
-
(1980)
, vol.73
, pp. 393
-
-
Pulay, P.1
-
63
-
-
0000738606
-
Phys. Rev. B
-
Johnson, D. D. Phys. Rev. B 1988, 38, 12807.
-
(1988)
, vol.38
, pp. 12807
-
-
Johnson, D.D.1
-
64
-
-
84987063960
-
Int. J. Quantum Chem
-
Saunders, V. R.; Hillier, I. H. Int. J. Quantum Chem. 1973, 7, 699.
-
(1973)
, vol.7
, pp. 699
-
-
Saunders, V.R.1
Hillier, I.H.2
-
65
-
-
36749111982
-
J. Chem. Phys
-
Douady, J.; Ellinger, Y.; Subra, R.; Levy, B. J. Chem. Phys. 1980, 72, 1452.
-
(1980)
, vol.72
, pp. 1452
-
-
Douady, J.1
Ellinger, Y.2
Subra, R.3
Levy, B.4
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