A size extensive energy functional derived from a double configuration interaction approach: The role of N representability conditions

Journal of Chemical Physics

Volumn 125, Issue 8, 2006, Pages

  Kollmar, Christian ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; CONSTRAINT THEORY; MATRIX ALGEBRA; MOLECULES; NUMERICAL ANALYSIS; TOPOLOGY;

CONFIGURATION INTERACTION (CI); ENERGY FUNCTIONAL; TOPOLOGICAL FACTOR;

PHYSICAL CHEMISTRY;

EID: 33748268673     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2336210     Document Type: Article

References (67)

1. J. E. Mayer, Phys. Rev. 100, 1579 (1955).
2. C. A. Coulson, Rev. Mod. Phys. 32, 170 (1960).
3. A. J. Coleman, Rev. Mod. Phys. 35, 668 (1963).
4. C. Garrod and J. K. Percus, J. Math. Phys. 5, 1756 (1964).
5. C. Garrod, M. V. Mihailović, and M. Rosina, J. Math. Phys. 16, 868 (1975).
6. Z. Zhao, B. J. Braams, M. Fukuda, M. L. Overton, and J. K. Percus, J. Chem. Phys. 120, 2095 (2004).
7. D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004).
8. P. Ziesche, Int. J. Quantum Chem. 60, 1361 (1996).
9. F. Furche, Phys. Rev. A 70, 022514 (2004).
10. R. A. Donnelly and R. G. Parr, J. Chem. Phys. 69, 4431 (1978).
11. M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979).
12. A. M. K. Müller, Phys. Lett. 105A, 446 (1984).
13. G. Zumbach and K. Maschke, J. Chem. Phys. 82, 5604 (1985).
14. M. Levy, in Density Matrices and Density Functionals, edited by R. Erdahl and V. H. Smith, Jr., (Reidel, Dordrecht, 1987), pp. 479-498.
15. S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998).
16. S. Goedecker and C. J. Umrigar, in Many-Electron Densities and Reduced Density Matrices, edited by J. Cioslowski (Kluwer, Drodrecht/ Plenum, New York, 2000), pp. 165-181.
17. M. A. Buijse, Ph.D. thesis, Vrije Universiteit, 1991.
18. M. A. Buijse and E. J. Baerends, Mol. Phys. 100, 401 (2002).
19. G. Csányi and T. A. Arias, Phys. Rev. B 61, 7348 (2000).
20. G. Csányi, S. Goedecker, and T. A. Arias, Phys. Rev. A 65, 032510 (2002).
21. J. Cioslowski and K. Pernal. J. Chem. Phys. 111, 3396 (1999).
22. J. Cioslowski and K. Pernal, Phys. Rev. A 61, 034503 (2000).
23. J. Cioslowski, P. Ziesche, and K. Pernal, Phys. Rev. B 63, 205105 (2001).
24. J. Cioslowski, P. Ziesche, and K. Pernal, J. Chem. Phys. 115, 8725 (2001).
25. J. Cioslowski and K. Pernal, J. Chem. Phys. 117, 67 (2002).
26. J. Cioslowski and K. Pernal, J. Chem. Phys. 116, 4802 (2002).
27. J. Cioslowski, K. Pernal, and P. Ziesche, J. Chem. Phys. 117, 9560 (2002).
28. J. Cioslowski, K. Pernal, and M. Buchowiecki, J. Chem. Phys. 119, 6443 (2003).
29. V. N. Staroverov and G. E. Scuseria, J. Chem. Phys. 117, 2489 (2002).
30. V. N. Staroverov and G. E. Scuseria, J. Chem. Phys. 117, 11107 (2002).
31. A. J. Cohen and E. J. Baerends, Chem. Phys. Lett. 364, 409 (2002).
32. J. M. Herbert and J. E. Harriman, Int. J. Quantum Chem. 90, 355 (2002).
33. J. M. Herbert and J. E. Harriman, J. Chem. Phys. 118, 10835 (2003).
34. K. Yasuda, Phys. Rev. A 63, 032517 (2001).
35. K. Yasuda, Phys. Rev. Lett. 88, 053001 (2002).
36. M. Piris. Int. J. Quantum Chem. 94, 317 (2003).
37. C. Kollmai- and B. A. Heß, J. Chem. Phys. 119, 4655 (2003).
38. C. Kollmar and B. A. Heß, J. Chem. Phys. 120, 3158 (2004).
39. P. O. Löwdin, Phys. Rev. 97, 1474 (1955).
40. C. Kollmar, J. Chem. Phys. 121, 11581 (2004).
41. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
42. E. R. Davidson and D. W. Silver, Chem. Phys. Lett. 52, 403 (1977).
43. R. J. Bartlett and I. Shavitt, Int. J. Quantum Chem., Quantum Chem.Symp. 11, 165 (1977).
44. P. E. M. Siegbahn, Chem. Phys. Lett. 55, 386 (1978).
45. L. Meissner, Chem. Phys. Lett. 146, 204 (1988).
46. J. A. Pople, R. Seeger, and R. Krishnan, Int. J. Quantum Chem., Quan- turn Chem. Symp. 11, 149 (1977).
47. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
48. W. Meyer, J. Chem. Phys. 58, 1017 (1973).
49. H. P. Kelly, Phys. Rev. 134, A1450 (1964).
50. R. Ahlrichs, Comput. Phys. Commun. 17, 31 (1979).
51. W. Kutzelnigg, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), pp. 129-188.
52. J. Čižek, J. Chem. Phys. 45, 4256 (1966).
53. J. Cǐžek, Adv. Chem. Phys. 14, 35 (1969).
54. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
55. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
56. P. Pulay, Int. J. Quantum Chem., Quantum Chem. Symp. 17, 257 (1983).
57. R. Ahlrichs, P. Scharf, and C. Ehrhardt, J. Chem. Phys. 82, 890 (1985).
58. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
59. P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993).
60. J. Paldus, P. E. S. Wormer, F. Visser, and A. van der Avoird, J. Chem. Phys. 76, 2458 (1982).
61. P. Jorgensen and J. Simons, in Second Quantization Based Methods in Quantum Chemistry (Academic, New York, 1981), pp. 10-13.
62. C. Garrod and M. A. Fusco, Int. J. Quantum Chem. 10, 495 (1976).
63. D. A. Mazziotti and R. M. Erdahl, Phys. Rev. A 63, 042113 (2001).
64. D. A. Mazziotti, Phys. Rev. A 72, 032510 (2005).
65. R. D. Amos, A. Bemhardsson, A. Berning et al., MOLPRO, a package of ab initia programs, version 2002.1, 2002.
66. http://srdata.nist.gov/cccbdb
67. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).