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Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies

TitleProperties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies
Publication TypeJournal Article
Year of Publication2017
AuthorsZahariev, F, Levy, M
JournalJournal of Physical Chemistry A
Volume121
Pagination342-347
Date Published01
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000392035800037
Keywordsaccurate, atoms, chemistry, equations, exchange-correlation, functionals, helium, physics, wave-functions
Abstract

t current approximate density functionals tend to give surprisingly small errors for the highest occupied orbital energies that are obtained with the augmented potential. The appropriately shifted Kohn-Sham potential is the basic object within this direct-energy Kohn Sham method and needs to be approximated. To facilitate approximations, several constraints to the augmented Kohn Sham potential are presented.

DOI10.1021/acs.jpca.6b10952
Custom 1

Not AL

Alternate JournalJ. Phys. Chem. A