Kohn-Sham potentials and exchange and correlation energy densities from one- and two-electron density matrices for [Formula Presented] [Formula Presented] and [Formula Presented]

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 57, Issue 3, 1998, Pages 1729-1742

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

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001025825     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.57.1729     Document Type: Article

References (52)

1. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12 974 (1996).JPCHAX
2. R. Van Leeuwen, O. V. Gritsenko, and E. J. Baerends, in Density Functional Theory I, edited by R. F. Nalewajski, Topics in Current Chemistry Vol. 180 (Springer-Verlag, Berlin, 1996), p. 107.
3. C. O. Almbladh and A. C. Pedroza, Phys. Rev. A 29, 2322 (1984).PLRAAN
4. F. Aryasetiawan and M. J. Stott, Phys. Rev. B 34, 4401 (1986).PRBMDO
5. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).PLRAAN
6. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).PLRAAN
7. R. C. Morrison and Q. Zhao, Phys. Rev. A 51, 1980 (1995).PLRAAN
8. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Phys. Rev. A 52, 1870 (1995).PLRAAN
9. P. Süle, O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, J. Chem. Phys. 103, 10 085 (1995).JCPSA6
10. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, J. Chem. Phys. 104, 8535 (1996).JCPSA6
11. A. C. Pedroza, Phys. Rev. A 33, 804 (1986).PLRAAN
12. C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994).PLRAAN
13. O. V. Gritsenko, R. Van Leeuwen, and E. J. Baerends, Int. J. Quantum Chem. 61, 231 (1997).IJQCB2
14. S. Lundqvist and N. H. March, Theory of the Inhomogeneous Electron Gas (Plenum, New York, 1983).
15. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16 533 (1996).PRBMDO
16. C. F. Fischer, The Hartree-Fock Method for Atoms (Wiley, New York, 1977).
17. J. B. Lagowski and S. H. Vosko, J. Phys. B 21, 203 (1988).JPAPEH
18. E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. M. Umrigar, and C. F. Fischer, Phys. Rev. A 44, 7071 (1991).PLRAAN
19. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Fischer, Phys. Rev. A 47, 3649 (1993).PLRAAN
20. A. D. Becke, J. Chem. Phys. 96, 2155 (1992).JCPSA6
21. A. D. Becke, J. Chem. Phys. 97, 9173 (1993).JCPSA6
22. A. Becke, Phys. Rev. A 38, 3098 (1988).PLRAAN
23. J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), pp. 11–20.
24. 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).PRBMDO
25. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).PRBMDO
26. M. A. Buijse, E. J. Baerends, and J. G. Snijders, Phys. Rev. A 40, 4190 (1989).PLRAAN
27. C. Huang and C. J. Umrigar, Phys. Rev. A 56, 290 (1997).PLRAAN
28. G. Hunter, Int. J. Quantum Chem. 9, 237 (1975).IJQCB2
29. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Theor. Chem. Accounts 98, 16 (1997).
30. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975).SSCOA4
31. O. Gunnarsson and B. I. Lunqvist, Phys. Rev. B 13, 4274 (1976).PLRBAQ
32. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, J. Chem. Phys. 101, 8955 (1994).JCPSA6
33. V. R. Saunders and J. H. van Lenthe, Mol. Phys. 48, 923 (1983).MOPHAM
34. G. C. Lie and E. Clementi, J. Chem. Phys. 60, 1275 (1974).JCPSA6
35. D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995).JCPSA6
36. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, J. Chem. Phys. 107, 5007 (1997).JCPSA6
37. M. A. Buijse, Ph.D. thesis, Vrije Universiteit, Amsterdam, 1991.
38. 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), pp. 1–46.
39. R. van Leeuwen, O. V. Gritsenko, and E. J. Baerends, Z. Phys. D 33, 229 (1995).ZDACE2
40. O. V. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A 51, 1944 (1995).PLRAAN
41. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).PLRAAN
42. K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978).ADNDAT
43. J. D. Talman, Comput. Phys. Commun. 54, 85 (1989).CPHCBZ
44. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).PLRAAN
45. A. Savin, H. Stoll, and H. Preuss, Theor. Chim. Acta 70, 407 (1986).TCHAAM
46. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).PRBMDO
47. B. Miehlich, A. Sowin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989).CHPLBC
48. H. Stoll, C. M. E. Pavlidou, and H. Preuss, Theor. Chim. Acta 49, 143 (1978).TCHAAM
49. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Int. J. Quantum Chem. 60, 1375 (1996).IJQCB2
50. J. C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4.
51. M. Cook and M. Karplus, J. Phys. Chem. 91, 31 (1987).JPCHAX
52. V. Tschinke and T. Ziegler, J. Chem. Phys. 93, 8051 (1990). JCPSA6