Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 54, Issue 5, 1996, Pages 3939-3947

  Chen, Jiqiang ^a   Krieger, J B ^a   Li, Yan ^a   Iafrate, G J ^b  

^a CITY UNIVERSITY OF NEW YORK   (United States)

^b U S ARMY RESEARCH OFFICE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001728634     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.54.3939     Document Type: Article

References (28)

1. See, for example, R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
2. See, for example, J. B. Krieger, Jiqiang Chen, Y. Li and G. J. Iafrate, Int. J. Quantum Chem. Symp. 29, 79 (1995), and references therein.
3. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
4. J. Perdew, Phys. Rev. Lett. 55, 1665 (1985);
5. J. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
6. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
7. M. R. Pederson and C. C. Lin, J. Chem. Phys. 88, 1807 (1988), and references therein.
8. M. R. Pederson, R. A. Heaton and C. C. Lin, J. Chem. Phys. 80, 1972 (1984);
9. M. R. Pederson, R. A. Heaton and C. C. Lin, J. Chem. Phys. 82, 2688 (1985).
10. Benny G. Johnson, Carlos A. Gonzales, Peter M. W. Gill and John A. Pople, Chem. Phys. Lett. 221, 100 (1994).
11. E. S. Fois, J. I. Penman and P. A. Madden, J. Chem. Phys. 98, 6352 (1993);
12. E. S. Fois, J. I. Penman and P. A. Madden, J. Chem. Phys. 98, 6361 (1993).
13. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
14. J. B. Krieger, Y. Li, and G. J. Iafrate, in Density Functional Theory, Vol. 337 of NATO Advanced Study Institute, Series B: Physics, edited by E. K. U. Gross and R. M. Dreizler (Plenum, New York, 1995), and references therein.
15. J. B. Krieger, Jiqiang Chen and G. J. Iafrate, Bull. Am. Phys. Soc. 41, 748 (1996).
16. Jiqiang Chen, J. B. Krieger and G. J. Iafrate, Bull. Am. Phys. Soc. 41, 748 (1996).
17. Y. Li, J. B. Krieger, M. R. Norman and G. J. Iafrate, Phys. Rev. B 44, 437 (1991).
18. M. R. Norman and D. D. Koelling, Phys. Rev. B 30, 5530 (1984).
19. V. Sahni, J. Gruenebaum and J. Perdew, Phys. Rev. B 26, 4371 (1982).
20. J. G. Harrison, J. Chem. Phys. 78, 4562 (1983).
21. Jiqiang Chen, R. O. Esquivel and M. J. Stott, Philos. Mag. B 69, 1001 (1994).
22. Jiqiang Chen, J. B. Krieger, R. O. Esquivel, M. J. Stott and G. J. Iafrate, Phys. Rev. A 54, 1910 (1996).
23. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13t244 (1992);
24. J. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrig (Akademie-Verlag, Berlin, 1991);J. P. Perdew and Y. Wang (unpublished).
25. E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. M. Umar and C. F. Fischer, Phys. Rev. A 44, 7071 (1991).
26. L. A. Curtiss, K. Raghavachari, G. W. Trucks and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
27. P. M. W. Gill, B. G. Johnson, J. A. Pople and M. J. Frisch, Int. J. Quantum Chem. Symp. 26, 319 (1992).
28. R. G. Pearson, Inorg. Chem. 27, 734 (1988).