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Tight constraints on the exchange-correlation...
Journal article

Tight constraints on the exchange-correlation potentials of degenerate states

Abstract

Identities for the difference of exchange-correlation potentials and energies in degenerate and nondegenerate ground states are derived. The constraints are strong for degenerate ground states, and suggest that local and semilocal approximations to the exchange-correlation energy functional are incapable of correctly treating degenerate ground states. For degenerate states, it is possible to provide both local (pointwise) equality and global …

Authors

Ayers PW; Levy M

Journal

The Journal of Chemical Physics, Vol. 140, No. 18,

Publisher

AIP Publishing

Publication Date

May 14, 2014

DOI

10.1063/1.4871732

ISSN

0021-9606