ISSN:
1432-2234
Keywords:
Density-functional theory
;
Multiplets
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01114982
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