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American Institute of Physics, The Journal of Chemical Physics, 13(122), p. 134107

DOI: 10.1063/1.1871933

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Generalized density functional theory for degenerate states

Journal article published in 2005 by Á. Nagy, Á. Nagy, S. Liu ORCID, L. Bartolloti
This paper is available in a repository.
This paper is available in a repository.

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Abstract

An extension of density functional theory is proposed for degenerate states. There are suitably selected basic variables beyond the subspace density. Generalized Kohn-Sham equations are derived. A direct method is proposed to ensure the fixed value of ensemble quantities. Then the Kohn-Sham equations are similar to the conventional Kohn-Sham equations. But the Kohn-Sham potential is different for different ensembles. A simple local expression is proposed for the correlation energy.