Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids

Physical Review B - Condensed Matter and Materials Physics

Volumn 53, Issue 3, 1996, Pages 1180-1185

  Dal Corso, Andrea ^a   Pasquarello, Alfredo ^a   Baldereschi, Alfonso ^a   Car, Roberto ^a  

^a UNIVERSITY OF GENEVA   (Switzerland)

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Indexed keywords

EID: 0000574699     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.53.1180     Document Type: Article

References (46)

1. D. C. Langreth and M. J. Mehl, Phys. Rev. B 28, 1809 (1983).
2. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
3. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
4. G. Ortiz and P. Ballone, Phys. Rev. B 43, 6376 (1991).
5. G. Ortiz, Phys. Rev. B 45, 11t328 (1992).
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. A. Garcia, C. Elsässer, J. Zhu, S. G. Louie and M. L. Cohen, Phys. Rev. B 46, 9829 (1992).
8. C. Lee, D. Vanderbilt, K. Laasonen, R. Car and M. Parrinello, Phys. Rev. Lett. 69, 462 (1992).
9. F. Sim, A. St-Amant, I. Papai and D. R. Salahub, J. Am. Chem. Soc. 114, 4391 (1992).
10. K. Laasonen, M. Sprik, M. Parrinello and R. Car, J. Chem. Phys. 99, 9080 (1993).
11. Y.-M. Juan and E. Kaxiras, Phys. Rev. B 48, 6376 (1993).
12. B. Hammer, K. W. Jacobson and J. K. Nørskov, Phys. Rev. Lett. 70, 3971 (1993).
13. A. Dal Corso, S. Baroni and R. Resta, Phys. Rev. B 49, 5323 (1994).
14. A. Dal Corso and R. Resta, Phys. Rev. B 50, 4327 (1994).
15. B. Hammer, M. Scheffler, K. W. Jacobsen and J. K. Nørskov, Phys. Rev. Lett. 73, 1400 (1994).
16. J. A. White, D. M. Bird, M. C. Payne and I. Stich, Phys. Rev. Lett. 73, 1404 (1994).
17. N. A. W. Holzwarth and Y. Zeng, Phys. Rev. B 49, 2351 (1994).
18. C. Filippi, D. J. Singh and C. J. Umrigar, Phys. Rev. B 50, 14t947 (1994).
19. A. Khein, D. J. Singh and C. J. Umrigar, Phys. Rev. B 51, 4105 (1995).
20. R. O. Jones and O. Gunnarson, Rev. Mod. Phys. 61, 689 (1989).
21. Y.-M. Juan, E. Kaxiras and R. G. Gordon, Phys. Rev. B 51, 9521 (1995).
22. S. G. Louie, S. Froyen and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
23. Phys. Rev. A 50, 3827 (1994).
24. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
25. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
26. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13t244 (1992).
27. M. Rasolt and D. J. W. Geldart, Phys. Rev. B 34, 1325 (1986).
28. A. Veillard and E. Clementi, J. Chem. Phys. 49, 2415 (1968).
29. E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. M. Umar and C. F. Fisher, Phys. Rev. A 44, 7071 (1991).
30. J. A. White and D. M. Bird, Phys. Rev. B 50, 4954 (1994).
31. U. von Barth and R. Car (unpublished).
32. for a brief description of this method, see A. Dal Corso, S. Baroni, R. Resta and S. de Gironcoli, Phys. Rev. B 47, 3588 (1993).
33. G. B. Bachelet, D. R. Hamann and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
34. In this work, we have used PP's in the Kleinman-Bylander (KB) form [Phys. Rev. Lett. 48, 1425 (1982)] for Si and Al, and in the full semilocal form for GaAs. We have checked that the use of the KB form does not affect significantly the values in the tables. For instance, using a PW PP for silicon in the semilocal form, we find (Formula presented)=10.35 a.u., (Formula presented)=858 kbar, and (Formula presented)=4.65 eV.
35. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 50, 697 (1944).
36. Electronic Structure, Dynamics and Quantum Structural Properties of Condensed Matter, edited by J. T. Devreese and P. Van Camp (Plenum, New York, 1985).
37. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
38. M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989).
39. R. J. Needs and R. M. Martin, Phys. Rev. B 30, 5390 (1984).
40. L. L. Boyer, E. Kaxiras, J. L. Feldman, J. Q. Broughton and M. J. Mehl, Phys. Rev. Lett. 67, 715 (1991).
41. M. I. McMahon and R. J. Nelmes, Phys. Rev. B 47, 8337 (1993).
42. J. C. Jamieson, Science 139, 762 (1963).
43. J. C. Jamieson, Science 139, 845 (1963).
44. G. J. Piermarini and S. Block, Rev. Sci. Instrum. 46, 973 (1975).
45. B. A. Weinstein and G. J. Piermarini, Phys. Rev. B 12, 1172 (1975).
46. N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke and M. Scheffler, Phys. Rev. B 52, 2550 (1995).