The role of the local-multiplicative Kohn - Sham potential on the description of occupied and unoccupied orbitals

Journal of Chemical Physics

Volumn 113, Issue 15, 2000, Pages 6029-6034

  Garza, Jorge ^a   Nichols, Jeffrey A ^b   Dixon, David A ^b  

^a DEPARTAMENTO DE QUÍMICA   (Mexico)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; CARRIER CONCENTRATION; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ENERGY GAP; INTEGRODIFFERENTIAL EQUATIONS; IONIZATION; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

HARTREE-FOCK POTENTIAL; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOCAL MULTIPLICATIVE KOHN-SHAM POTENTIAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL;

QUANTUM THEORY;

EID: 0034297747     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (23)

1. A. Szabo and N. S. Ostlund, Modem Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. 1st ed. revised (McGraw-Hill, New York, 1989).
2. I. N. Levine, Quantum Chemistry, 5th ed. (Prentice Hall, Englewood Cliffs, NJ, 2000).
3. R. B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry (Verlag Chemie, Weinheim, 1970).
4. C. Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1997);
5. R. O. Jones and O. Gunnarson, Rev. Mod. Phys. 61, 689 (1989), and references contained therein.
6. R. G. Parr and R. G. Pearson, J. Am. Chem. Soc. 105, 7512 (1983).
7. W. Yang and R. G. Parr, Proc. Natl. Acad. Sci. USA 82, 6723 (1985).
8. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
9. J. M. Schulman, J. W. Moskowitz, and C. Hollister, J. Chem. Phys. 46, 2759 (1967).
10. W. J. Hunt and A. Goddard III, Chem. Phys. Lett. 3, 414 (1969).
11. H. J. Silverstone and M. L. Yin, J. Chem. Phys. 49, 2026 (1968).
12. S. Huzinaga and C. Arnau, Phys. Rev. A 1, 1285 (1970).
13. S. Huzinaga and C. Arnau, J. Chem. Phys. 54, 1958 (1971).
14. R. L. Chase, H. P. Kelly, and H. S. Kohler, Phys. Rev. A 3, 1550 (1971).
15. E. R. Davidson, J. Chem. Phys. 57, 1999 (1972).
16. S. Huzinaga and K. Hirao, J. Chem. Phys. 66, 2157 (1977).
17. I. L. Cooper and C. N. M. Pounder, J. Chem. Phys. 71, 957 (1979).
18. C. W. Bauschlicher, Jr., J. Chem. Phys. 72, 880 (1980).
19. D. Feller and E. R. Davidson, J. Chem. Phys. 74, 3977 (1981).
20. I. L. Cooper and C. N. M. Pounder, J. Chem. Phys. 77, 5045 (1982).
21. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
22. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
23. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49. 1691 (1982).