Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities

Journal of Chemical Physics

Volumn 118, Issue 5, 2003, Pages 2072-2080

  Wesolowski, Tomasz A ^a   Tran, Fabien ^a  

^a UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ARGON; CALCULATIONS; GROUND STATE; INTEGRAL EQUATIONS; MOLECULAR DYNAMICS; NEON; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; KOHN-SHAM EQUATION; LOCAL DENSITY APPROXIMATION;

CARRIER CONCENTRATION;

EID: 0037324058     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1534090     Document Type: Article

References (65)

1. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
2. S. Kristyán and P. Pulay, Chem. Phys. Lett. 229, 175 (1994).
3. J. M. Pérez-Jordá and A. D. Becke, Chem. Phys. Lett. 233, 134 (1995).
4. T. A. Wesolowski, O. Parisel, Y. Ellinger, and J. Weber, J. Phys. Chem. A 101, 7818 (1997).
5. Y. Zhang, W. Pan, and W. Yang, J. Chem. Phys. 107, 7921 (1997).
6. D. C. Patton, D. V. Porezag, and M. R. Pederson, Phys. Rev. B 55, 7454 (1997)
7. D. C. Patton, and M. R. Pederson, Phys. Rev. A 56, R2495 (1997).
8. T. van Mourik and R. J. Gdanitz, J. Chem. Phys. 116, 9620 (2002).
9. T. A. Wesolowski, J. Chem. Phys. 113, 1666 (2000).
10. E. H. Lieb and S. Oxford, Int. J. Quantum Chem. 19, 427 (1981).
11. A. Milet, T. Korona, R. Moszynski, and E. Kochanski, J. Chem. Phys. 111, 7727 (1999).
12. J. P. Perdew, in Electronic Structure of Solids'91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), p. 11.
13. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
14. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997).
15. S. Tsuzuki and H. P. Lüthi, J. Chem. Phys. 114, 3949 (2001).
16. X. Mu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 115, 8748 (2001).
17. Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002).
18. T. A. Wesolowski, P.-Y. Morgantini, and J. Weber, J. Chem. Phys. 116, 6411 (2002).
19. V. P. Osinga, S. J. A. van Gisberger, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 106, 5091 (1997).
20. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 76, 102 (1996).
21. J. F. Dobson and B. P. Dinte, Phys. Rev. Lett. 76, 1780 (1996).
22. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. 80, 4153 (1998).
23. M. Lein, J. F. Dobson, and E. K. U. Gross, J. Comput. Chem. 20, 12 (1999).
24. A. Görling, H. H. Heinze, and M. Levy, J. Mol. Struct.: Theochem 501-502, 271 (2000).
25. P. Cortona, Phys. Rev. B 44, 8454 (1991)
26. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
27. T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993).
28. T. A. Wesolowski, Y. Ellinger, and J. Weber, J. Chem. Phys. 108, 6078 (1998).
29. F. Tran, J. Weber, and T. A. Wesolowski, Helv. Chim. Acta 84, 1489 (2001).
30. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
31. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
32. L. H. Thomas, Proc. Cambridge Philos. Soc. 23, 542 (1927).
33. E. Fermi, Z. Phys. 48, 73 (1928).
34. D. A. Kirzhnits, Zh. Eksp. Teor. Fiz. 32, 115 (1957) [Sov. Phys. JETP 5, 64 (1957)].
35. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
36. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).
37. C. Enkvist, Y. Zhang, and W. Yang, Int. J. Quantum Chem. 79, 325 (2000).
38. N. A. Lambropoulos, J. R. Reimers, and N. S. Hush, J. Chem. Phys. 116, 10277 (2002).
39. M. D. Patey and C. E. H. Dessent, J. Phys. Chem. A 106, 4623 (2002).
40. T. A. Wesolowski, J. Chem. Phys. 106, 8516 (1997).
41. T. A. Wesolowski and J. Weber, Int. J. Quantum Chem. 61, 303 (1997).
42. T. A. Wesolowski, H. Chermette, and J. Weber, J. Chem. Phys. 105, 9182 (1996).
43. N. H. March and R. Santamaria, Int. J. Quantum Chem. 39, 585 (1991).
44. H. Lee, C. Lee and R. G. Parr, Phys. Rev. A 44, 768 (1991).
45. F. Tran and T. A. Wesolowski, Int. J. Quantum Chem. 89, 441 (2002).
46. T. A. Wesolowski and J. Weber, Chem. Phys. Lett. 248, 71 (1996).
47. W. Klopper, H. P. Lüthi, Th. Brupbacher, and A. Bauder, J. Chem. Phys. 101, 9747 (1994).
48. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Phys. Chem. A 103, 8265 (1999).
49. S. Tsuzuki, T. Uchimaru, M. Mikami, and K. Tanabe, J. Phys. Chem. A 102, 2091 (1998).
50. S. Tsuzuki, T. Uchimaru, M. Mikami, and S. Urata, J. Chem. Phys. 116, 3309 (2002).
51. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. 122, 3746 (2000).
52. S. Tsuzuki, T. Uchimaru, M. Mikami, and K. Tanabe, J. Phys. Chem. A 106, 3867 (2002).
53. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. 124, 104 (2002).
54. J. van de Bovenkamp and F. B. van Duijneveldt, Chem. Phys. Lett. 309, 287 (1999).
55. K. W. Chan, T. D. Power, J. Jai-nhukhan, and S. M. Cybulski, J. Chem. Phys. 110, 860 (1999).
56. A. Wada, H. Kanamori, and S. Iwata, J. Chem. Phys. 109, 9434 (1998).
57. B. Fernández, H. Koch, and J. Makarewicz, J. Chem. Phys. 110, 8525 (1999).
58. T. B. Pedersen, B. Fernández, H. Koch, and J. Makarewicz, J. Chem. Phys. 115, 8431 (2001).
59. S. Tsuzuki, T. Uchimaru, and K. Tanabe, Chem. Phys. Lett. 287, 202 (1998).
60. H. Koch, B. Fernández, and O. Christiansen, J. Chem. Phys. 108, 2784 (1998).
61. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
62. H. Partridge, J. Chem. Phys. 90, 1043 (1989)
63. H. Partridge, J. Chem. Phys. 87, 6643 (1987).
64. R. G. Gordon and Y. S. Kim, J. Chem. Phys. 56, 3122 (1972).
65. B. Wang, M. J. Scott, and U. von Barth, Phys. Rev. A 63, 052501 (2001).