A new mean-field method suitable for strongly correlated electrons: Computationally facile antisymmetric products of nonorthogonal geminals

Journal of Chemical Theory and Computation

Volumn 9, Issue 3, 2013, Pages 1394-1401

  Limacher, Peter A ^a   Ayers, Paul W ^a   Johnson, Paul A ^a   De Baerdemacker, Stijn ^b   Van Neck, Dimitri ^b   Bultinck, Patrick ^b  

^a MCMASTER UNIVERSITY   (Canada)

^b GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84874870006     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct300902c     Document Type: Article

References (86)

1. Slater, J. C. Phys. Rev. 1928, 32, 339
2. Slater, J. C. Phys. Rev. 1929, 34, 1293
3. Hartree, D. H. Proc. Cambridge Phil. Soc. 1928, 24, 89
4. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133
5. Slater, J. C. Phys. Rev. 1951, 81, 385
6. Slater, J. C. Phys. Rev. 1953, 91, 528
7. Helgaker, T.; Jørgensen, P.; Olsen, J. Modern Electronic Structure Theory; Wiley: Chichester, U. K., 2000.
8. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Dover: Mineola, NY, 1989.
9. Levine, I. N. Quantum Chemistry; Prentice Hall: Englewood Cliffs, 1999.
10. McWeeny, R. Methods of Molecular Quantum Mechanics; Academic: London, 1989.
11. Head-Gordon, M. J. Phys. Chem. 1996, 100, 13213
12. Raghavachari, K.; Anderson, J. B. J. Phys. Chem. 1996, 100, 12960
13. Chan, G. K. L.; Sharma, S. Annu. Rev. Phys. Chem. 2011, 62, 465
14. Anisimov, V.; Izyumov, Y. Electronic Structure of Strongly Correlated Materials; Springer: Berlin, 2010.
15. Lewis, G. N. J. Am. Chem. Soc. 1916, 38, 762
16. Gillespie, R. J.; Popelier, P. L. A. Chemical Bonding and Molecular Geometry; Oxford: New York, 2001.
17. Surjan, P. R. In Correlation and Localization; Surjan, P. R., Ed.; Springer: Berlin, 1999; Vol. 203, p 63.
18. Surjan, P. R.; Szabados, A.; Jeszenszki, P.; Zoboki, T. J. Math. Chem. 2012, 50, 534
19. Moshinsky, M.; Seligman, T. H. Ann. Phys. (Amsterdam, Neth.) 1971, 66, 311
20. Hurley, A. C.; Lennard-Jones, J.; Pople, J. A. Proc. R. Soc. London, Ser. A 1953, 220, 446
21. McWeeny, R.; Sutcliffe, B. Proc. R. Soc. London, Ser. A 1963, 273, 103
22. Johnson, P. A.; Ayers, P. W.; Limacher, P. A.; De Baerdemacker, S.; Van Neck, D.; Bultinck, P. Comput. Theor. Chem. 2013, 1003, 101-113
23. Lowdin, P. O. Phys. Rev. 1955, 97, 1474
24. Cassam-Chenai, P. J. Chem. Phys. 2006, 124, 194109
25. Parr, R. G.; Ellison, F. O.; Lykos, P. G. J. Chem. Phys. 1956, 24, 1106
26. Parks, J. M.; Parr, R. G. J. Chem. Phys. 1958, 28, 335
27. McWeeny, R. Proc. R. Soc. London 1959, A253, 242
28. Kutzelnigg, W. J. Chem. Phys. 1964, 40, 3640
29. Silver, D. M.; Mehler, E. L.; Ruedenberg, K. J. Chem. Phys. 1970, 52, 1174
30. Rassolov, V. A. J. Chem. Phys. 2002, 117, 5978
31. Hunt, W. J.; Hay, P. J.; Goddard, W. A. J. Chem. Phys. 1972, 57, 738
32. Van Voorhis, T.; Head-Gordon, M. Chem. Phys. Lett. 2000, 317, 575
33. Arai, T. J. Chem. Phys. 1960, 33, 95
34. Löwdin, P.-O. J. Chem. Phys. 1961, 35, 78
35. Silver, D. M. J. Chem. Phys. 1970, 52, 299
36. Silver, D. M. J. Chem. Phys. 1969, 50, 5108
37. Nicely, V. A.; Harrison, J. F. J. Chem. Phys. 1971, 54, 4363
38. Scuseria, G. E.; Jimenez-Hoyos, C. A.; Henderson, T. M.; Samanta, K.; Ellis, J. K. J. Chem. Phys. 2011, 135, 124108
39. Bajdich, M.; Mitas, L.; Wagner, L. K.; Schmidt, K. E. Phys. Rev. B 2008, 77, 115112
40. Weinhold, F.; Wilson, E. B. J. Chem. Phys. 1967, 46, 2752
41. Allen, T. L.; Shull, H. J. Phys. Chem. 1962, 66, 2281
42. Smith, D. W.; Fogel, S. J. J. Chem. Phys. 1965, 43, S91
43. Bytautas, L.; Henderson, T. M.; Jimenez-Hoyos, C. A.; Ellis, J. K.; Scuseria, G. E. J. Chem. Phys. 2011, 135
44. Kollmar, C.; Hess, B. A. J. Chem. Phys. 2003, 119, 4655
45. Carbo, R.; Hernandez, J. A. Chem. Phys. Lett. 1977, 47, 85
46. Couty, M.; Hall, M. B. J. Phys. Chem. A 1997, 101, 6936
47. Shillady, D. D.; Cutler, S.; Jones, L. F.; Kier, L. B. Int. J. Quantum Chem. 1990, 153
48. Roothaan, C. C. J.; Detrich, J.; Hopper, D. G. Int. J. Quantum Chem. 1979, S13, 93
49. Cook, D. B. Mol. Phys. 1975, 30, 733
50. Kollmar, C. J. Chem. Phys. 2004, 121, 11581
51. Veillard, A.; Clementi, E. Theor. Chim. Acta 1967, 7, 134
52. Kutzelnigg, W. Chem. Phys. 2012, 401, 119
53. Rassolov, V. A.; Xu, F. J. Chem. Phys. 2007, 126, 234112
54. Kobayashi, M.; Szabados, A.; Nakai, H.; Surjan, P. R. J. Chem. Theory Comput. 2010, 6, 2024
55. Rosta, E.; Surjan, P. R. J. Chem. Phys. 2002, 116, 878
56. Surjan, P. R.; Kallay, M.; Szabados, A. Int. J. Quantum Chem. 1998, 70, 571
57. Valiant, L. G. Theor. Comput. Sci. 1979, 8, 189
58. Cullen, J. Chem. Phys. 1996, 202, 217
59. Small, D. W.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2011, 13, 19285
60. Parkhill, J. A.; Head-Gordon, M. J. Chem. Phys. 2010, 133, 124102
61. Goddard, W. A.; Dunning, T. H.; Hunt, W. J.; Hay, P. J. Acc. Chem. Res. 1973, 6, 368
62. Hay, P. J.; Hunt, W. J.; Goddard, W. A. Chem. Phys. Lett. 1972, 13, 30
63. Borchardt, C. W. Crelle's Journal 1855, 53, 193
64. Carlitz, L.; Levine, J. Am. Math. Monthly 1960, 67, 571
65. Gaudin, M. J. Phys. (Paris) 1976, 37, 1087
66. Richardson, R. W.; Sherman, N. Nucl. Phys. 1964, 52, 221
67. Richardson, R. Phys. Lett. 1963, 3, 277
68. Pan, F.; Draayer, J. P.; Ormand, W. E. Phys. Lett. B 1998, 422, 1
69. Ibañez, M.; Links, J.; Sierra, G.; Zhao, S.-Y. Phys. Rev. B 2009, 79
70. Dunning, C.; Ibañez, M.; Links, J.; Sierra, G.; Zhao, S.-Y. J. Stat. Mech.: Theory Exp. 2010, 2010, P08025
71. Lerma, H. S.; Rombouts, S.; Dukelsky, J.; Ortiz, G. Phys. Rev. B 2011, 84
72. Marquette, I.; Links, J. arXiv:1206.2684v1, 2012.
73. Dukelsky, J.; Lerma, S.; Robledo, L. M.; Rodriguez-Guzman, R.; Rombouts, S. M. A. Phys. Rev. C 2011, 84
74. Dukelsky, J.; Pittel, S.; Sierra, G. Rev. Mod. Phys. 2004, 76, 643
75. Blatt, J. M. Prog. Theor. Phys. 1960, 23, 447
76. Coleman, A. J. J. Math. Phys. 1965, 6, 1425
77. Coleman, A. J. Int. J. Quantum Chem. 1997, 63, 23
78. Kutzelnigg, W. Theor. Chim. Act. 1965, 3, 241
79. Bratož, S.; Durand, P. J. Chem. Phys. 1965, 43, 2670
80. Bajdich, M.; Mitas, L.; Drobny, G.; Wagner, L. K.; Schmidt, K. E. Phys. Rev. Lett. 2006, 96, 130201
81. Rodriguez-Guzman, R.; Schmid, K. W.; Jimenez-Hoyos, C. A.; Scuseria, G. E. Phys. Rev. B 2012, 85, 245130
82. Jimenez-Hoyos, C. A.; Henderson, T. M.; Tsuchimochi, T.; Scuseria, G. E. J. Chem. Phys. 2012, 136, 164109
83. Samanta, K.; Jimenez-Hoyos, C. A.; Scuseria, G. E. J. Chem. Theory Comp. 2012, 8, 4944
84. Neuscamman, E.; Umrigar, C. J.; Chan, G. K. L. Phys. Rev. B 2012, 85, 045103
85. Bendazzoli, G. L.; Evangelisti, S.; Monari, A. Int. J. Quantum Chem. 2011, 111, 3416
86. Widmark, P. O.; Malmqvist, P. A.; Roos, B. O. Theor. Chim. Act. 1990, 77, 291