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

P W Ayers; M Levy; Á Nagy

doi:10.1063/1.4934963

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

J Chem Phys. 2015 Nov 21;143(19):191101. doi: 10.1063/1.4934963.

Authors

P W Ayers¹, M Levy², Á Nagy³

Affiliations

¹ Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
² Department of Physics, North Carolina A&T State University, Greensboro, North Carolina 27411, USA.
³ Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen, Hungary.

PMID: 26590518
DOI: 10.1063/1.4934963

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 energy component of F(Coul)[ϱ], and by showing that Ts (Coul)[ϱ] may be computed exactly by means of orbitals that are obtained through a set of single-particle Kohn-Sham equations. Constraints for obtaining accurate approximations to the remaining unknown component of F(Coul)[ϱ] are presented.

Publication types

Research Support, Non-U.S. Gov't