Random-phase-approximation correlation method including exchange interactions

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 85, Issue 1, 2012, Pages

  Heßelmann, Andreas ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMPLITUDE EQUATION; CHOLESKY DECOMPOSITION; COMPUTATIONAL ALGORITHM; COUPLED CLUSTERS; DENSITY FITTING; INTERMOLECULAR INTERACTION ENERGIES; MOLECULAR SIZE; MOLECULAR SYSTEMS; NUMERICAL TESTS; PERDEW-BURKE-ERNZERHOF; PERTURBATIVE TRIPLE EXCITATIONS; RANDOM PHASE APPROXIMATIONS; SECOND ORDER PERTURBATION THEORY; SIMPLE MODIFICATIONS; TWO-ELECTRON INTEGRALS;

CORRELATION METHODS; EXCHANGE INTERACTIONS; PERTURBATION TECHNIQUES;

NUMERICAL METHODS;

EID: 84856138853     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.85.012517     Document Type: Article

References (61)

1. R. D. Mattuck, A Guide to Feynman Diagrams in the Many-Body Problem (Dover, New York, 1992).
2. M. Hellgren and U. von Barth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3290947 132, 044101 (2010).
3. A. Heßelmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3590916 134, 204107 (2011).
4. A. Heßelmann and A. Görling, Mol. Phys. MOPHAM 0026-8976 10.1080/00268976.2011.614282 109, 2473 (2011).
5. A. D. MacLachlan and M. A. Ball, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.36.844 36, 844 (1964).
6. N. Fukuda, F. Iwamoto, and K. Sawada, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.135.A932 135, A932 (1964).
7. A. Szabo and N. S. Ostlund, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.434580 67, 4351 (1977).
8. A. Szabo and N. S. Ostlund, Int. J. Quant. Chem. S11, 389 (1977).
9. J. Oddershede, Adv. Quant. Chem. 0065-3276 10.1016/S0065-3276(08)60240-3 11, 275 (1978).
10. H. Jiang and E. Engel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2795707 127, 184108 (2007). (Pubitemid 350115913)
11. A. Grüneis, M. Marsman, J. Harl, L. Schimka, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3250347 131, 154115 (2009).
12. M. J. Packer, E. K. Dalskov, T. Enevoldsen, H. J. A. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472430 105, 5886 (1996).
13. J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. Angyan, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.096404 102, 096404 (2009).
14. F. Furche, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.64.195120 64, 195120 (2001).
15. F. Furche, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2977789 129, 114105 (2008).
16. J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.115126 81, 115126 (2010).
17. J. Angyan, R.-F. Liu, J. Toulouse, and G. Jansen, J. Chem. Theory Comput. 1549-9618 10.1021/ct200501r 7, 3116 (2011).
18. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Phys. Chem. JCPSA6 0021-9606 10.1063/1.3090814 130, 081105 (2009).
19. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Phys. Chem. JCPSA6 0021-9606 10.1063/1.3176514 131, 034110 (2009);
20. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Phys. Chem. 0021-9606 10.1063/1.3503653 133, 179901 (E) (2010).
21. J. Paier, B. G. Janesko, T. M. Henderson, G. E. Scuseria, A. Grüneis, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3317437 132, 094103 (2010);
22. J. Paier, B. G. Janesko, T. M. Henderson, G. E. Scuseria, A. Grüneis, and G. Kresse, J. Chem. Phys. 0021-9606 10.1063/1.3501928 133, 179902 (E) (2010).
23. J. Toulouse, W. Zhu, A. Savin, G. Jansen, and J. G. Angyan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3626551 135, 084119 (2011).
24. M. Hellgren and U. von Barth, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.115107 78, 115107 (2008).
25. A. Heßelmann and A. Görling, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970903476662 108, 359 (2010).
26. A. Heßelmann and A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.093001 106, 093001 (2011).
27. F. E. Harris, H. J. Monkhorst, and D. L. Freeman, Algebraic and Diagrammatic Methods in Many-Fermion Theory (Oxford, Oxford University Press, 1992).
28. G. E. Scuseria, T. M. Henderson, and D. C. Sorensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3043729 129, 231101 (2008).
29. H. Eshuis, J. Yarkony, and F. Furche, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3442749 132, 234114 (2010).
30. G. Jansen, R.-F. Liu, and J. G. Angyan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3481575 133, 154106 (2010).
31. E. A. Sanderson, Phys. Lett. PHLTAM 0031-9163 10.1016/0031-9163(65)90751- 1 19, 141 (1965).
32. N. H. F. Beebe and J. Linderberg, Int. J. Quant. Chem. IJQCB2 0020-7608 10.1002/qua.560120408 12, 683 (1977).
33. I. Røggen and T. Johansen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2925269 128, 194107 (2008). (Pubitemid 351733969)
34. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(73)80059-X 2, 41 (1973).
35. J. L. Whitten, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1679012 58, 4496 (1973).
36. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93)89151-7 213, 514 (1993).
37. H. Koch and A. Sanchez de Meras, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481910 113, 508 (2000).
38. A. Heßelmann, Ph.D. thesis, Universität Duisburg-Essen, 2003 (unpublished).
39. C. Hampel and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471289 104, 6286 (1996).
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
41. P. Jurečka, J. Šponer, J. Černý, and P. Hobza, Phys. Chem. Chem. Phys. 10.1039/b600027d 8, 1985 (2006).
42. H.-J. Werner, T. B. Adler, and F. R. Manby, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2712434 126, 164102 (2007). (Pubitemid 46685434)
43. T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3378024 132, 144104 (2010).
44. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2817618 127, 221106 (2007). (Pubitemid 350262191)
45. G. Knizia and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2889388 128, 154103 (2008). (Pubitemid 351574606)
46. G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3054300 130, 054104 (2009).
47. K. L. Bak, P. Jørgensen, J. Olsen, T. Helgaker, and W. Klopper, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481544 112, 9229 (2000).
48. T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
49. F. Weigend, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b204199p 4, 4285 (2002).
50. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1445115 116, 3175 (2002). (Pubitemid 34221281)
51. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564816 118, 8149 (2003).
52. S. F. Boys and F. Bernadi, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977000101561 19, 553 (1970).
53. H.-J. Werner and P. J. Knowles [http://www.molpro.net].
54. T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2747243 126, 234114 (2007). (Pubitemid 47141473)
55. T. Sato and H. Nakai, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3269802 131, 224104 (2009).
56. A. Gulans, M. J. Puska, and R. M. Nieminen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.201105 79, 201105(R) (2009).
57. O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3398840 132, 164113 (2010).
58. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3382344 132, 154104 (2010).
59. L. Burns, A. Vazquez-Mayagoitia, B. G. Sumpter, and C. D. Sherrill, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3545971 134, 084107 (2011).
60. O. Marchetti and H.-J. Werner, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9059467 113, 11580 (2009).
61. M. Pitonak and A. Heßelmann, J. Chem. Theory Comput. 1549-9618 10.1021/ct9005882 6, 168 (2010).