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On augmented Kohn-Sham potential for energy as a simple sum of orbital energies

TitleOn augmented Kohn-Sham potential for energy as a simple sum of orbital energies
Publication TypeJournal Article
Year of Publication2016
AuthorsLevy, M, Zahariev, F
JournalMolecular Physics
Volume114
Pagination1162-1164
Date Published04
Type of ArticleArticle
ISBN Number0026-8976
Accession NumberWOS:000373947100028
KeywordsCoordinate scaling, density functional, effective potential, functionals, Kohn-Sham, physics, virial
Abstract

We have recently observed that the ground-state energy may be obtained directly as a simple sum of augmented Kohn-Sham orbital energies, where it was ascertained that the corresponding one-body shifted Kohn-Sham effective potential has appealing features. With this in mind, eigenvalue and virial constraints are deduced for approximating this potential. [GRAPHICS] .

DOI10.1080/00268976.2016.1153743
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Short TitleMol. Phys.
Alternate JournalMol. Phys.