Hückel-type semiempirical implementation of a variational method for determining electronic band gaps

Journal of Chemical Physics

Volumn 105, Issue 21, 1996, Pages 9557-9560

  Cedillo, Andres ^a,b   Parr, Robert G ^a  

^a University of North Carolina at Chapel Hill   (United States)

^b DEPARTAMENTO DE QUÍMICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0040779268     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472787     Document Type: Article

References (16)

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5. W. Yang and R. G. Parr, Proc. Nail. Acad. Sci. USA 82, 6723 (1985).
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9. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
10. I. N. Levine, Quantum Chemistry, 4th ed. (Prentice Hall, Englewood, 1991), p. 554.
11. Taken from Ref. 10, p. 591.
12. The eigenvalues were taken from Ref. 10.
13. K. Ruedenberg and C. W. Scherr, J. Chem. Phys. 21, 1565 (1953).
14. H. F. Hameka, J. Chem. Phys. 67, 2935 (1977).
15. Taken from Ref. 10, p. 590.
16. Among many papers, R. F. Nalewajski, J. Korchowiec, and Z. Zhou, Int. J. Quantum Chem. Symp. 22, 349 (1988).