Generalized gradient approximation made simple

Physical Review Letters

Volumn 77, Issue 18, 1996, Pages 3865-3868

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

^a Tulane University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4243943295     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.77.3865     Document Type: Article

References (43)

1. W. Kohn and L. J. Sham, Phys. Rev., 140, A1133 (1965).
2. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990);
3. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford, New York, 1989).
4. D. C. Langreth and M. J. Mehl, Phys. Rev. B, 28, 1809 (1983)
5. A. D. Becke, Phys. Rev. A, 38, 3098 (1988).
6. 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)
7. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B, 48, 4978(E) (1993).
8. A. D. Becke, J. Chem. Phys., 96, 2155 (1992). JCPSA6
9. E. I. Proynov, E. Ruiz, A. Vela, and D. R. Salahub, Int. J. Quantum Chem., S29, 61 (1995);
10. A. C. Scheiner, J. Baker, and J. W. Andzelm (unpublished). IJQCB2
11. B. Hammer, K. W. Jacobsen, and J. K. Nørskov, Phys. Rev. Lett., 70, 3971 (1993)
12. B. Hammer and M. Scheffler, Phys. Rev. Lett., 74, 3487 (1995).
13. D. R. Hamann, Phys. Rev. Lett., 76, 660 (1996)
14. P. H. T. Philipsen, G. te Velde, and E. J. Baerends, Chem. Phys. Lett., 226, 583 (1994).
15. A. Zupan, J. P. Perdew, K. Burke, and M. Causá, Int. J. Quantum Chem. (to be published).
16. V. Ozolins and M. Körling, Phys. Rev. B, 48, 18 304 (1993).
17. C. Filippi, D. J. Singh, and C. Umrigar, Phys. Rev. B, 50, 14 947 (1994).
18. J. P. Perdew and Y. Wang, Phys. Rev. B, 45, 13 244 (1992), and references therein.
19. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B (to appear).
20. J. P. Perdew, in Electronic Structure of Solids 91.
21. P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), p. 11.
22. E. Engel and S. H. Vosko, Phys. Rev. B, 47, 13 164 (1993).
23. C. Filippi, C. J. Umrigar, and M. Taut, J. Chem. Phys., 100, 1290 (1994). JCPSA6
24. R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys., 87, 1 (1996).
25. G. Ortiz and P. Ballone, Phys. Rev. B, 43, 6376 (1991).
26. R. N. Barnett and U. Landman, Phys. Rev. Lett., 70, 1775 (1993).
27. G. Ortiz, Phys. Rev. B, 45, 11 328 (1992).
28. M. Levy, Int. J. Quantum Chem., S23, 617 (1989). IJQCB2
29. C. J. Umrigar and X. Gonze, in High Performance Computing and its Application to the Physical Sciences, Proceedings of the Mardi Gras 1993 Conference, D. A. Browne et al, (World Scientific, Singapore, 1993).
30. C. Bowen, G. Sugiyama, and B. J. Alder, Phys. Rev. B, 50, 14 838 (1994)
31. S. Moroni, D. M. Ceperley, and G. Senatore, Phys. Rev. Lett., 75, 689 (1995).
32. Y. Wang and J. P. Perdew, Phys. Rev. B, 43, 8911 (1991).
33. S.-K. Ma and K. A. Brueckner, Phys. Rev., 165, 18 (1968).
34. D. J. W. Geldart and M. Rasolt, Phys. Rev. B, 13, 1477 (1976)
35. D. C. Langreth and J. P. Perdew, Phys. Rev. B, 21, 5469 (1980).
36. M. Levy and J. P. Perdew, Phys. Rev. B, 48, 11 638 (1993).
37. M. Gell-Mann and K. A. Brueckner, Phys. Rev., 106, 364 (1957).
38. S. Ivanov et al, (unpublished).
39. M. Levy and J. P. Perdew, Phys. Rev. A, 32, 2010 (1985).
40. G. L. Oliver and J. P. Perdew, Phys. Rev. A, 20, 397 (1979).
41. A. D. Becke, J. Chem. Phys., 84, 4524 (1986). JCPSA6
42. F. W. Kutzler and G. S. Painter, Phys. Rev. Lett., 59, 1285 (1987).
43. R. D. Amos, I. L. Alberts, J. S. Andrews, S. M. Colwell, 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, J. Sanz, E. D. Simandiras, A. J. Stone, M.-D. Su, and D. J. Tozer, V. E. Bondybey and J. H. English, J. Chem. Phys., 80, 568 (1984). JCPSA6