Rationale for mixing exact exchange with density functional approximations

Journal of Chemical Physics

Volumn 105, Issue 22, 1996, Pages 9982-9985

  Perdew, John P ^a   Ernzerhof, Matthias ^a   Burke, Kieron ^b  

^a Tulane University   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001322105     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472933     Document Type: Article

References (57)

1. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
2. R. M. Dreizier and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990).
3. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford, New York, 1989).
4. J. K. Percus, Int. J. Quantum Chem. 13, 89 (1978).
5. M. Levy, Proc. Natl. Acad. Sci. USA 76, 6062 (1979).
6. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
7. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
8. A. D. Becke, J. Chem. Phys. 104, 1040 (1996).
9. A. Görling and M. Levy (unpublished).
10. V. Barone, Chem. Phys. Lett. 226, 392 (1994).
11. C. W. Bauschlicher, Chem. Phys. Lett. 246, 40 (1995).
12. J. Baker, J. Andzelm, M. Muir, and P. R. Taylor, Chem. Phys. Lett. 237, 53 (1995).
13. D. J. Tozer, J. Chem. Phys. 104, 4166 (1996).
14. R. Neumann and N. C. Handy, Chem. Phys. Lett. 252, 19 (1996).
15. J. M. L. Martin, J. El-Yazal, and J.-P. Francois, Chem. Phys. Lett. 252, 9 (1996).
16. A. C. Scheiner, J. Baker, and J. W. Andzelm, J. Comput. Chem. (to be published).
17. M. D. Hack, R. G. A. R. Maclagan, and G. E. Scuseria, J. Chem. Phys. 104, 6628 (1996).
18. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975).
19. D. C. Langreth and J. P. Perdew, Phys. Rev. B 15, 2884 (1977).
20. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
21. K. Burke, M. Ernzerhof, and J. P. Perdew (unpublished).
22. M. Levy, N. H. March, and N. C. Handy, J. Chem. Phys. 104, 1989 (1996).
23. K. Burke, J. P. Perdew, and M. Levy, Phys. Rev. A 53, R2915 (1996).
24. O. Gritsenko, R. van Leeuwen, and E. J. Baerends, Int. J. Quantum Chem. S30 (to be published).
25. M. Ernzerhof, J. P. Perdew, and K. Burke, Int. J. Quantum Chem. (to be published).
26. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
27. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992);
28. 48, 4978 (E) (1993).
29. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B (to be published);
30. J. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), p. 11.
31. M. Ernzerhof, J. P. Perdew, and K. Burke, in Density Functional Theory, edited by R. Nalewajski (Spinger, Berlin, 1996).
32. GAUSSIAN 92/DFT, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. M. Wong, J. B. Forseman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzales, R. L. Martin, D. J. Fox, D. J. DeFrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian Inc., Pittsburgh, Pennsylvania, 1992.
33. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
34. A. Görling and M. Levy, Phys. Rev. B 47, 13 105 (1993).
35. A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994).
36. S. Ivanov, R. Lopez-Boada, A. Görling, and M. Levy (unpublished).
37. J. Linderberg and H. Schull, J. Mol. Spectrosc. 5, 1 (1960).
38. E. Clementi and S. J. Chakravorty, J. Chem. Phys. 93, 2591 (1990).
39. A. Zupan and M. Causà, Int. J. Quantum Chem. 56, 337 (1995).
40. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
41. J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995).
42. R. Neumann, R. H. Notes, and N. C. Handy, Mol. Phys. 87, 1 (1996).
43. J. C. Slater and K. H. Johnson, Phys. Rev. B 5, 844 (1972);
44. M. Cook and M. Karplus, J. Phys. Chem. 91, 31 (1987);
45. V. Tschinke and T. Ziegler, J. Chem. Phys. 93, 8051 (1990);
46. J. P. Perdew, M. Ernzerhof, K. Burke, and A. Savin, Int. J. Quantum Chem. (to be published).
47. D. J. DeFrees, B. A. Levi, S. K. Pollack, W. J. Hehre, J. S. Binkley, and J. A. Pople, J. Am. Chem. Soc. 101, 4085 (1979).
48. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
49. F. W. Kutzler and G. S. Painter, Phys. Rev. Lett. 59, 1285 (1987).
50. CADPAC6, The Cambridge Analytical Derivatives Package Issue 6.0 Cambridge (1995) A suite for quantum chemistry programs developed by R. D. Amos, I. L. Alberts, J. S. Andrews, S. M. Cowell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, G. J. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, P. Palmieri, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su, and D. J. Tozer.
51. L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).
52. Peter Fulde, Electron Correlations in Molecules and Solids (Springer, Berlin, 1991).
53. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).
54. K. Burke, M. Ernzerhof, and J. P. Perdew, Chem. Phys. Lett, (to be published).
55. M. Ernzerhof, Chem. Phys. Lett, (to be published).
56. P. Ziesche, Int. J. Quantum Chem. 56, 363 (1995).
57. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, (to be published).