Effect of Pauli repulsion on the molecular exchange-correlation Kohn-Sham potential: A comparative calculation of [Formula Presented] and [Formula Presented]

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 57, Issue 5, 1998, Pages 3450-3457

  Gritsenko, O V ^a   Schipper, P R T ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4243599855     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.57.3450     Document Type: Article

References (44)

1. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).PRVAAH
2. M. A. Buijse, E. J. Baerends, and J. G. Snijders, Phys. Rev. A 40, 4190 (1989).PLRAAN
3. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, J. Chem. Phys. 101, 8955 (1994).JCPSA6
4. P. Süle, O. V. Gritsenko, A. Nagy, and E. J. Baerends, J. Chem. Phys. 103, 10 085 (1995).JCPSA6
5. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, J. Chem. Phys. 104, 8535 (1996).JCPSA6
6. C. O. Almbladh and A. C. Pedroza, Phys. Rev. A 29, 2322 (1984).PLRAAN
7. A. C. Pedroza, Phys. Rev. A 33, 804 (1986).PLRAAN
8. F. Aryasetiawan and M. J. Stott, Phys. Rev. B 34, 4401 (1986).PRBMDO
9. F. Aryasetiawan and M. J. Stott, Phys. Rev. B 38, 2974 (1988).PRBMDO
10. A. Nagy and N. H. March, Phys. Rev. A 39, 5512 (1989).PLRAAN
11. Q. Zhao and R. G. Parr, Phys. Rev. A 46, 2337 (1992).PLRAAN
12. Y. Wang and R. G. Parr, Phys. Rev. A 47, R1591 (1993).PLRAAN
13. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).PLRAAN
14. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).PLRAAN
15. R. C. Morrison and Q. Zhao, Phys. Rev. A 51, 1980 (1995).PLRAAN
16. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Phys. Rev. A 52, 1870 (1995).PLRAAN
17. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 54, 1957 (1996).PLRAAN
18. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends (unpublished).
19. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, J. Chem. Phys. 107, 5007 (1997).JCPSA6
20. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. A 57, 1729 (1998).PLRAAN
21. V. E. Ingamells and N. C. Handy, Chem. Phys. Lett. 248, 373 (1996).CHPLBC
22. D. J. Tozer, V. E. Ingamells, and N. C. Handy, J. Chem. Phys. 105, 9200 (1996).JCPSA6
23. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).PLRAAN
24. D. C. Langreth and J. Mehl, Phys. Rev. B 28, 1809 (1983).PRBMDO
25. Y. Wang, J. P. Perdew, J. A. Chevary, L. D. Macdonald, and S. H. Vosko, Phys. Rev. A 41, 78 (1990).PLRAAN
26. J. B. Krieger, Y. Li, and G. J. Jafrate, Phys. Rev. A 45, 101 (1992).PLRAAN
27. O. V. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A 51, 1944 (1995).PLRAAN
28. R. van Leeuwen, O. V. Gritsenko, and E. J. Baerends, Z. Phys. D 33, 229 (1995).ZDACE2
29. O. V. Gritsenko and E. J. Baerends, Theor. Chem. Acc. 96, 44 (1997).TCACFW
30. C. O. Almbladh and U. von Barth, in Density Functional Methods in Physics, edited by R. M. Dreizler and J. da Providencia (Plenum Press, New York, 1985), Vol. 123, p. 209.
31. J. P. Perdew, in Density Functional Methods in Physics (Ref. 30), p. 265.
32. G. Hunter, Int. J. Quantum Chem. 9, 237 (1975).IJQCB2
33. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 46, 5453 (1992).PLRAAN
34. K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978).ADNDAT
35. J. D. Talman, Comput. Phys. Commun. 54, 85 (1989).CPHCBZ
36. E. J. Baerends, in Cluster Models for Surface and Bulk Phenomena, Vol. 283 of NATO Advanced Studies Institute Series B: Physics, edited by G. Pacchioni, P. S. Bagus, and F. Parmigiani (Plenum Press, New York, 1992); p. 189.
37. V. R. Saunders and J. H. van Lenthe, Mol. Phys. 48, 923 (1983).MOPHAM
38. D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995).JCPSA6
39. M. A. Buijse, thesis, Vrije Universiteit, 1991.
40. M. A. Buijse and E. J. Baerends, in Electronic Density Functional Theory of Molecules, Clusters and Solids, edited by D. E. Ellis (Kluwer Academic Publishers, Dordrecht, 1995), p. 1.
41. W. L. Luken and D. N. Beratan, Theor. Chim. Acta 61, 265 (1982).TCHAAM
42. W. L. Luken, Int. J. Quantum Chem. 22, 889 (1982).IJQCB2
43. E. J. Baerends and O. V. Gritsenko, J. Phys. Chem. 101, 5383 (1997).JPCHAX
44. A. Rozendaal and E. J. Baerends, Chem. Phys. 95, 57 (1985). CMPHC2