Construction of Accurate Kohn-Sham potentials for the lowest states of the helium atom: Accurate test of the ionization-potential theorem

International Journal of Quantum Chemistry

Volumn 102, Issue 5 SPEC. ISS., 2005, Pages 1010-1017

  Lindgren, I ^a   Salomonson, S ^a   Moller F ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

Density functional; Ionization potential theorem; Kohn sham potential; Locality theorem

Indexed keywords

CARRIER CONCENTRATION; EIGENVALUES AND EIGENFUNCTIONS; FUNCTIONS; IONIZATION; MATHEMATICAL MODELS; THEOREM PROVING;

DENSITY FUNCTIONAL THEOREM; EXCLUSION PRINCIPLE; IONIZATION-POTENTIAL THEOREM; KOHN-SHAM POTENTIAL;

HELIUM;

EID: 17744364735     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20530     Document Type: Article

References (45)

1. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136, B864.
2. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
3. Dreizier, R. M.; Gross, E. K. U. Density Functional Theory; Springer-Verlag: Berlin, 1990.
4. Levy, M. Froc Natl Acad Sci USA 1979, 76, 6062.
5. Lieb, E. H. Int J Quantum Chem 1983, 24, 243.
6. van Leeuwen, R. Adv Quantum Chem 2003, 43, 25.
7. Kohn, W.; Sham, L. J. Phys Rev A 1965, 140, 1133.
8. Gunnarsson, O.; Lundqvist, B. I. Phys Rev B 1976, 10, 4274.
9. Görling, A. Phys Rev A 1999, 59, 3359.
10. Levy, M.; Nagy, A. Phys Rev Lett 1999, 83, 4361.
11. Zhao, Q.; Parr, R. G. J Chem Phys 1993, 98, 543.
12. Wang, Y.; Parr, R. G. Phys Rev A 1993, 47, R1591.
13. Zhao, Q.; Morrison, R. C.; Parr, R. G. Phys Rev A 1994, 50, 2138.
14. van Leeuwen, R.; Baerends, E. J. Phys Rev A 1994, 49, 2421.
15. Perdew, J. P.; Parr, R. G.; Levy, M.; Baldus, J. L., Jr. Phys Rev Lett 1982, 49, 1691.
16. Levy, M.; Perdew, J. P.; Sahni, V. Phys Rev A 1984, 30, 2745.
17. Perdew, J. P.; Levy, M. Phys Rev B 1997, 56, 16021.
18. Almbladh, C.-O.; Pedroza, A. C. Phys Rev A 1984, 29, 2322.
19. Kleinman, L. Phys Rev B 1997, 56, 12042.
20. Zhao, Q.; Parr, R. G. J Chem Phys 1993, 98, 543.
21. Gritsenko, O. V.; van Leeuwen, R.; Baerends, E. J. Phys Rev A 1995, 52, 1870.
22. Levy, M.; Görling, A. Phys Rev B 1996, 53, 969.
23. Mura, M. E.; Knowles, P. J.; Reynolds, C. A. J Chem Phys 1997, 106, 9659.
24. Nagy, Á.; Levy, M. Chem Phys Lett 1998, 296, 313.
25. Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. J Phys Chem 2002, 116, 1760.
26. Zhan, C.-G.; Nichols, J. A.; Dixon, D. J Phys Chem A 2003, 107, 4184.
27. Harbola, M. K. Phys Rev A 2004, 69, 042512.
28. Salomonson, S.; Lindgren, I.; Möller, F. Can J Phys (in press).
29. Englisch, H.; Englisch, R. Phys Stat Sol 1984, 123, 711.
30. Englisch, H.; Englisch, R. Phys Stat Sol 1984, 124, 373.
31. Lindgren, I.; Salomonson, S. Phys Rev A 2003, 67, 056501.
32. Lindgren, L.; Salomonson, S. Adv Quantum Chem 2003, 43, 95.
33. Lindgren, L.; Salomonson, S. Phys Rev A 2004, 70, 032509.
34. Nesbet, R. K. Phys Rev A 1998, 58, R12.
35. Nesbet, R. K. Phys Rev A 2001, 65, 010502(R).
36. Nesbet, R. K. Adv Quantum Chem 2003, 43, 1.
37. Lindgren, L.; Morrison, J. Atomic Many-Body Theory, 2nd ed.; Springer-Verlag: Berlin, 1986.
38. Salomonson, S.; Öster, P. Phys Rev A 1989, 40, 5559.
39. Frankowski, K.; Pekeris, C. L. Phys Rev 1966, 146, 46.
40. Freund, D. E.; Huxtable, B. D.; Morgan, J. D. Phys Rev A 1984, 29, 980.
41. Koga, T.; Kasai, Y.; Thakkar, A. J. Int J Quantum Chem 1993, 46, 689.
42. Lindgren, I. Int J Quantum Chem 1971, 5, 411.
43. Talman, J. D.; Shadwick, W. S. Phys Rev A 1976, 14, 36.
44. Perdew, J. P.; Zunger, A. Phys Rev B 1981, 23, 5048.
45. Pekeris, C. L. Phys Rev 1959, 115, 1216.