Why the generalized gradient approximation works and how to go beyond it

International Journal of Quantum Chemistry

Volumn 61, Issue 2, 1997, Pages 287-293

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

^a TULANE UNIVERSITY   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000399738     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)61:2<287::AID-QUA11>3.0.CO;2-9     Document Type: Article

References (51)

1. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
2. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
3. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford, New York, 1989).
4. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990).
5. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
6. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
7. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
8. P. Fulde, Electron Correlations in Molecules and Solids (Springer-Verlag, Berlin, 1991).
9. K. Burke, J. P. Perdew, and M. Levy, in Modern Density Functional Theory: A Tool for Chemistry, J. M. Seminario and P. Politzer, Eds. (Elsevier, Amsterdam, 1995).
10. J. P. Perdew and K. Burke, in Proceedings of the 8th International Congress of Quantum Chemistry, 19-24 June, 1994, Prague; Int. J. Quantum Chem. to appear.
11. J. P. Perdew and K. Burke, in Proceedings of the 8th International Congress of Quantum Chemistry, 19-24 June, 1994, Prague; Int. J. Quantum Chem. to appear.
12. D. C. Langreth and M. J. Mehl, Phys. Rev. B 28, 1809 (1983).
13. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); 34, 7406 (1986) (E).
14. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); 34, 7406 (1986) (E).
15. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); 40, 3399 (1989) (E).
16. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); 40, 3399 (1989) (E).
17. J. P. Perdew, in Electronic Structure of Solids '91, P. Ziesche and H. Eschrig, Eds. (Akademie Verlag, Berlin, 1991).
18. 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); 48 4978 (1993) (E).
19. 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); 48 4978 (1993) (E).
20. J. P. Perdew, K. Burke, and Y. Wang, unpublished.
21. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
22. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
23. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
24. A. Zupan, J. P. Perdew, K. Burke, and M. Causa, Int. J. Quantum Chem., to appear.
25. T. Grabo and E. K. U. Gross, Chem. Phys. Lett. 240, 141 (1995), and references therein.
26. M. L. Cohen, Solid State Commun. 92, 45 (1994).
27. K. Burke and J. P. Perdew, Int. J. Quantum Chem. 56, 199 (1995).
28. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975).
29. K. Burke, J. P. Perdew, and D. C. Langreth, Phys. Rev. Lett. 73, 1283 (1994).
30. K. Burke, M. Ernzerhof, and J. P. Perdew, unpublished.
31. J. C. Kimball Phys. Rev. A 7, 1648 (1973).
32. E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic Press, New York, 1976).
33. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
34. O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Solid State Commun. 24, 765 (1977).
35. O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Phys. Rev. B 20, 3136 (1979).
36. K. Burke, J. P. Perdew, and M. Ernzerhof, unpublished.
37. S. Kais, D. R. Herschbach, N. C. Handy, C. W. Murray, and G. J. Laming, J. Chem. Phys. 99, 417 (1993).
38. M. Levy, in Density Functional Theory, R. Dreizler and E. K. U. Gross, Eds., NATO ASI Series (Plenum, New York, 1995).
39. A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989).
40. R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys., to appear.
41. M. Ernzerhof, J. P. Perdew, and K. Burke, in Density Functional Theory, R. Nalewajski, Ed. (Springer-Verlag, Berlin, 1996).
42. J. C. Grossman, L. Mitas, and K. Raghavachari, Phys. Rev. Lett. 75, 3870 (1995); 76, 1006 (1996) (E).
43. J. C. Grossman, L. Mitas, and K. Raghavachari, Phys. Rev. Lett. 75, 3870 (1995); 76, 1006 (1996) (E).
44. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).
45. V. Tschinke and T. Ziegler, J. Chem. Phys. 93, 8051 (1990).
46. J. B. Krieger, Y. Li, and G. J. Iafrate, in Density Functional Theory, R. Dreizler and E. K. U. Gross, Eds., NATO ASI Series (Plenum, New York, 1995).
47. R. Colle and O. Salvetti, Theoret. Chim. Acta 37, 329 (1975).
48. M. Ernzerhof, K. Burke, and J. P. Perdew, unpublished.
49. K. Burke, J. P. Perdew, and M Levy, Phys. Rev. A, to appear.
50. J. P. Perdew and Y. Wang, Phys. Rev. B 46, 12947 (1992).
51. R. van Leeuven and U. von Barth, private communication.