Exchange energy functionals based on the density matrix expansion of the hartree- fock exchange term

Molecular Physics

Volumn 92, Issue 3, 1997, Pages 601-608

  Vanvoorhis, Troy ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0642334655     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689797170347     Document Type: Article

References (35)

1. Koehl, R. M., Odom, G. K., and Scuseria, G. E., 1996, Molec. Phys., 87, 835.
2. Negele, J. W., and Vautherin, D., 1972, Phys. Rev. C, 5, 1472.
3. Negele, J. W., and Vautherin, D., 1975, Phys. Rev. C, 11, 1031.
4. Becke, A. D., 1988, Phys. Rev. A, 38, 3098.
5. March, N. H., 1987, Phys. Rev. A., 36, 5077.
6. Parr, R. G., and Yang, W., 1989, Density Functional Theory of Atoms and Molecules (Oxford: Oxford University Press).
7. Dreizler, R. M., and da Providencia J., (editors), 1985, (New York: Plenum).
8. Hoffmann-Ostenhof, T., Hoffmann-Ostenhof, M., and Ahlrichs, R., 1981, Phys. Rev. A, 23, 2106
9. Ahlrichs, R., Hoffmann-Ostenhof, M., Hoffmann- Ostenhof, T., and Morgan, J. D., 1978, Phys. Rev. A, 18, 328
10. Ahlrichs, R., Hoffmann-Ostenhof, M., and Hoffmann-Ostenhof, T., 1978, J. chem. Phys., 68, 1402.
11. Perdew, J. P., and Yue, W., 1986, Phys. Rev. B, 33, 8800.
12. Lee, C., and Zhou, Z., 1991, Phys. Rev. A, 44, 1536.
13. Sham, L. J., 1971, Computational Methods in Band Theory, edited by P. Marcus, J. F. Janak and A. R. Williams (New York: Plenum)
14. Kleinman, L., 1984, Phys. Rev. B, 30, 2223.
15. Gosh, S. K., Berkowitz, M., and Parr, R. G., 1984, Proc. Nat. Acad. Sci. USA, 81, 8028.
16. Curtiss, L. A., Raghavachari, K., Trucks, G. W., and Pople, J. A., 1991, J. chem. Phys., 94, 7721.
17. Ahlrichs, R., Baïr, M., Ehrig, M., Haïser, M., Horn, H., and Kölmel, C., 1992, TURBOMOLE version 2 (Quantum Chemistry Group, University of Karlsruhe)
18. Ahlrichs, R., Bar, M., Haïser, M., Horn, H., and Koïlmel, C., 1989, Chem. Phys. Lett., 162, 165
19. Haser, M., and Ahlrichs, R., 1989, J. Comput. Chem., 10, 104.
20. Lebedev, V. I., 1975, Zh. Vychisl. Mat. Mat. Fiz., 15, 48 (1975)
21. Lebedev, V. I., 1976, Zh. Vychisl. Mat. Mat. Fiz. 16, 293
22. Lebedev, V. I., 1977, Sib. Mat. Zh., 18, 132.
23. Neumann, R., and Handy, N. C., 1997, Chem. Phys. L ett., 266, 16.
24. Goïerling, A., and Levy, M., 1994, Phys. Rev. A, 50, 196.
25. Fillipi, C., Umrigar, C. J., and Gonz e, X., 1997, Phys. Rev. A, 54, 4810.
26. Proynov, E. I., Vela, A., and Salahub, D. R., 1994, Chem. Phys. L ett., 230, 419
27. Proynov, E. I., Ruiz, E., Vela, A., and Salahub, D. R., 1995, Int. J. quant. Chem. Symp., 29, 61.
28. Berkowitz, M., 1986, Chem. Phys. L ett., 129, 486.
29. Kemister, G., 1986; Phys. Rev. A, 34, 4480.
30. Neumann, R., and Handy, N. C., 1996, Chem. Phys. L ett., 252, 19
31. Neumann, R., Nobes, R. H., and Handy, N. C., 1996, Molec. Phys., 87, 1.
32. Stratmann, R. E., Scuseria, G. E., and Frisch, M. J., 1996, Chem. Phys. L ett., 257, 213.
33. Burant, J. C., Scuseria, G. E., and Frisch, M. J., 1996, J. chem. Phys., 105, 8969.
34. Schwegler, E., and Challacombe, M., 1996, J. chem. Phys., 105, 2726.
35. Becke, A. D., 1993, J. chem. Phys., 98, 5648.