The importance of the asymptotic exchange-correlation potential in density functional theory

Molecular Physics

Volumn 101, Issue 17, 2003, Pages 2669-2675

  Tozer, David J ^a   Handy, Nicholas C ^b  

^a DURHAM UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; ELECTRONS; HELIUM; IONIZATION; MOLECULES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

GENERALIZED GRADIENT APPROXIMATION; RYDBERG STATES; VALENCE;

MOLECULAR PHYSICS;

EID: 1542317752     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/0026897031000094443     Document Type: Article

References (30)

1. Becke, A. D. 1987, J. chem. Phys., 88, 1053.
2. Johnson, B. G., White, C. A., Zhang, Q., Chen, B., Graham, R. L., Gill, P. M. W., and Head Gordon, M. 1996, Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Amsterdam: Elsevier).
3. Becke, A. D. 1988, Phys. Rev. A, 38, 3098.
4. Handy, N. C., and Cohen, A. J., 2001, Molec. Phys., 99, 403.
5. Lee, C., Yang, W., and Parr, R. G., 1988, Phys. Rev. B, 37, 785.
6. Perdew, J. P., and Wang, Y., 1992, Phys. Rev. B 45, 13 244.
7. Perdew, J. P., 1986, Phys. Rev. B, 33, 8800.
8. Johnson, B. G., Gill, P. M. W., and Pople, J. A., 1993, J. chem. Phys., 98, 5612.
9. Bauernschmitt, R., and Ahlrichs, R., 1996, Chem. Phys. Lett., 256, 454.
10. Savin, A., Umrigar, C. J., and Gonze, X., 1998, Chem. Phys. Lett. 288, 391.
11. Perdew, J. P., Parr, R. G., Levy, M., and Balduz, J. L., 1982, Phys. Rev. Lett., 49, 1691.
12. Perdew, J. P., and Levy, M., 1983, Phys. Rev. Lett., 51, 1884.
13. Janak, J. F., 1978, Phys. Rev. B, 18, 7165.
14. Tozer, D. J., and Handy, N. C., 1998, J. chem. Phys., 109, 10 180.
15. Tozer, D. J., Amos, R. D., Handy, N. C., Roos, B. O., and Serrano-Andres, L., 1999, Molec. Phys., 97, 859.
16. Tozer, D. J., 2000, J. chem. Phys., 112, 3507.
17. Casida, M. E., Casida, K. C., and Salahub, D. R., 1998, Int. J. quantum Chem., 70, 933
18. Casida, M. E., and Salahub, D. R., 2000, J. chem. Phys., 113, 8918.
19. Perdew, J. P., Burke, K., and Ernzerhof, M., 1996, Phys. Rev. Lett., 77, 3865.
20. Van Voorhis, T., and Scuseria, G. E., 1998, J. chem. Phys., 109, 400.
21. Becke, A. D., 1993, J. chem. Phys., 98, 5648
22. Stephens, P. J., Devlin, F. J., Chabalowski, C. F., and Frisch, M. J., 1994, J. phys. Chem., 98, 11 623.
23. Ernzerhof, M., and Scuseria, G. E., 1999, J. chem. Phys., 110, 5029
24. Adamo, C., and Barone, V., 1999, J. chem. Phys., 110, 6158.
25. Hamprecht, F. A., Cohen, A. J., Tozer, D. J., and Handy, N. C., 1998, J. chem. Phys., 109, 6264.
26. Zhao, Q., Morrison, R. C., and Parr, R. G., 1994, Phys. Rev. A 50, 2138.
27. Tozer, D. J., and Handy, N. C., 1998, J. chem. Phys., 108, 2545.
28. Menconi, G., Wilson, P. J., and Tozer, D. J., 2001, J. chem. Phys., 114, 3958.
29. Allen, M. J., and Tozer, D. J., 2002, Molec. Phys., 100, 433.
30. Zhang, Y., and Yang, W., 1998, J. chem. Phys., 109, 2604.