Tight constraints on the exchange-correlation potentials of degenerate states.

J Chem Phys

Department of Chemistry, Duke University, Durham, North Carlina 27708, USA.

Published: May 2014

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 inequality constraints for the exchange-correlation potential in terms of the Coulomb potential.

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Source
http://dx.doi.org/10.1063/1.4871732DOI Listing

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