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