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Communication: Kohn-Sham theory for excited states...
Journal article

Communication: Kohn-Sham theory for excited states of Coulomb systems

Abstract

For obtaining individual excited-state energies and densities of Coulomb electronic systems, by means of an energy stationary principle, it was shown previously that there exists a universal functional of the density, F(Coul)[ϱ], for the kinetic plus electron-electron repulsion part of the total energy. Here, we make knowledge of the existence of F(Coul)[ϱ] practical for calculation by identifying Ts (Coul)[ϱ], the non-interacting kinetic …

Authors

Ayers PW; Levy M; Nagy Á

Journal

The Journal of Chemical Physics, Vol. 143, No. 19,

Publisher

AIP Publishing

Publication Date

November 21, 2015

DOI

10.1063/1.4934963

ISSN

0021-9606