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Ground-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential

TitleGround-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential
Publication TypeJournal Article
Year of Publication2014
AuthorsLevy, M, Zahariev, F
JournalPhysical Review Letters
Volume113
Pagination113002
Date Published09
Type of ArticleArticle
ISBN Number0031-9007
Accession NumberWOS:000342151500003
Keywordsdensity-functional theory, derivative discontinuities, exchange, ionization-energy, system
Abstract

It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to w([rho];r), the familiar Hartree plus exchange-correlation component in the Kohn-Sham effective potential. The resultant shifted potential, (w) over bar ([rho]; r), actually changes less on average than (w) over bar([rho];r) when the density changes, including the fact that (w) over bar([rho];r) does not undergo a discontinuity when the number of electrons increases through an integer. Thus, the approximation of (w) over bar([rho];r) represents an alternative direct approach for the approximation of the ground-state energy and density.

DOI10.1103/PhysRevLett.113.113002
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