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Extension of the local-spin-density exchange-correlation approximation to multiplet states (1995)

Becke, A. D. ; Savin, A. ; Stoll, H.

Springer

Theoretical chemistry accounts 91 (1995), S. 147-156

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Details

ISSN: 1432-2234

Schlagwort(e): Density-functional theory ; Multiplets

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary We investigate a simple generalization of the local-spin-density exchange-correlation approximation of density-functional theory from single to multi-determinantal states. The method is explicitly spin independent and trivially preserves multiplet spin degeneracies. Tests on multiplet splittings in a variety of low-lying configurations of first-row atoms and ions are presented.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01114982

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