Analytical asymptotic structure of the Pauli, Coulomb, and correlation-kinetic components of the Kohn-Sham theory exchange-correlation potential in atoms

International Journal of Quantum Chemistry

Volumn 70, Issue 4-5, 1998, Pages 671-680

  Qian, Zhixin ^a   Sahni, Viraht ^b  

^a CITY UNIVERSITY OF NEW YORK   (United States)

^b CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

Correlation potential; Density; Functional theory; exchange

Indexed keywords

EID: 0003360251     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-461x(1998)70:4/5<671::aid-qua13>3.0.co;2-5     Document Type: Article

References (33)

1. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964); W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
2. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964); W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
3. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989); R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990); N. H. March, Electron Density Theory of Atoms and Molecules (Academic Press, London, 1992).
4. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989); R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990); N. H. March, Electron Density Theory of Atoms and Molecules (Academic Press, London, 1992).
5. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989); R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990); N. H. March, Electron Density Theory of Atoms and Molecules (Academic Press, London, 1992).
6. V. Sahni, Phys. Rev. A 55, 1846 (1997); V. Sahni, in Density Functional Theory III, Topics in Current Chemistry Vol. 182, R. Nalewajski, Ed. (Springer-Verlag, Heidelberg, 1996).
7. V. Sahni, Phys. Rev. A 55, 1846 (1997); V. Sahni, in Density Functional Theory III, Topics in Current Chemistry Vol. 182, R. Nalewajski, Ed. (Springer-Verlag, Heidelberg, 1996).
8. Z. Qian and V. Sahni, Phys. Rev. A 57, 2527 (1998).
9. M. K. Harbola and V. Sahni, Phys. Rev. Lett. 62, 489 (1989); V. Sahni and M. K. Harbola, Int. J. Quantum Chem. Symp. 24, 569 (1990).
10. M. K. Harbola and V. Sahni, Phys. Rev. Lett. 62, 489 (1989); V. Sahni and M. K. Harbola, Int. J. Quantum Chem. Symp. 24, 569 (1990).
11. A. Holas and N. H. March, Phys. Rev. A 51, 2040 (1995).
12. Z. Qian and V. Sahni, Phys. Rev. A 57, 4041 (1998).
13. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985); A. R. Williams and U. von Barth, in Theory of the Inhomogeneous Electron Gas, S. Lundqvist and N. H. March, Eds. (Plenum, New York, 1983).
14. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985); A. R. Williams and U. von Barth, in Theory of the Inhomogeneous Electron Gas, S. Lundqvist and N. H. March, Eds. (Plenum, New York, 1983).
15. C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994).
16. L. J. Sham, Phys. Rev. B 32, 3876 (1985).
17. J. Katriel and E. R. Davidson, Proc. Natl. Acad. Sci. U.S.A. 77, 4403 (1980); Y. Tal and R. F. Bader, Int. J. Quantum Chem. Symp. 12, 153 (1978); N. H. March, Phys. Lett. 84, 319 (1981); N. H. March and R. Pucci, J. Chem. Phys. 75, 496 (1981).
18. J. Katriel and E. R. Davidson, Proc. Natl. Acad. Sci. U.S.A. 77, 4403 (1980); Y. Tal and R. F. Bader, Int. J. Quantum Chem. Symp. 12, 153 (1978); N. H. March, Phys. Lett. 84, 319 (1981); N. H. March and R. Pucci, J. Chem. Phys. 75, 496 (1981).
19. J. Katriel and E. R. Davidson, Proc. Natl. Acad. Sci. U.S.A. 77, 4403 (1980); Y. Tal and R. F. Bader, Int. J. Quantum Chem. Symp. 12, 153 (1978); N. H. March, Phys. Lett. 84, 319 (1981); N. H. March and R. Pucci, J. Chem. Phys. 75, 496 (1981).
20. J. Katriel and E. R. Davidson, Proc. Natl. Acad. Sci. U.S.A. 77, 4403 (1980); Y. Tal and R. F. Bader, Int. J. Quantum Chem. Symp. 12, 153 (1978); N. H. March, Phys. Lett. 84, 319 (1981); N. H. March and R. Pucci, J. Chem. Phys. 75, 496 (1981).
21. M. Ernzerhof, K. Burke, and J. P. Perdew, J. Chem. Phys. 105, 2798 (1996).
22. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
23. M. Levy and N. H. March, Phys. Rev. A 55, 1885 (1997).
24. A. Solomatin and V. Sahni, Int. J. Quantum Chem. 65, 893 (1997).
25. V. Sahni, Prog. Surf. Sci. 54, 115 (1997).
26. A. Solomatin and V. Sahni, Phys. Rev. B 56, 3655 (1997); Ibid., Ann. Phys. 259, 97 (1997); Ibid., Phys. Lett. A 212, 263 (1996).
27. A. Solomatin and V. Sahni, Phys. Rev. B 56, 3655 (1997); Ibid., Ann. Phys. 259, 97 (1997); Ibid., Phys. Lett. A 212, 263 (1996).
28. A. Solomatin and V. Sahni, Phys. Rev. B 56, 3655 (1997); Ibid., Ann. Phys. 259, 97 (1997); Ibid., Phys. Lett. A 212, 263 (1996).
29. A. Solomatin and V. Sahni, Ann. Phys. (1998).
30. V. Sahni, Y. Li, and M. K. Harbola, Phys. Rev. A 45, 1434 (1992).
31. V. Sahni, Int. J. Quantum Chem, 56, 265 (1995); J. L. Calais and E. Kryachko, Eds., Structure and Dynamics of Atoms and Molecules: Conceptual Trends, (Kluwer, Dordrecht, 1995).
32. V. Sahni, Int. J. Quantum Chem, 56, 265 (1995); J. L. Calais and E. Kryachko, Eds., Structure and Dynamics of Atoms and Molecules: Conceptual Trends, (Kluwer, Dordrecht, 1995).
33. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).