Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1871933
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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. (C) 2005 American Institute of Physics.
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