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Subspace theory with spherically symmetric densities.

Authors :
Nagy, Á.
Source :
Journal of Chemical Physics. 2/21/2021, Vol. 154 Issue 7, p1-7. 7p.
Publication Year :
2021

Abstract

Recently, it has been proved that a set of spherically symmetric non-degenerate densities determines uniquely the Coulomb external potential. This theory is now extended to degenerate states. Euler equations and Kohn–Sham equations are derived and a novel form of the virial theorem is presented. It is emphasized that degenerate states of atoms can be rigorously treated as spherically symmetric when a subspace density is used with equal weighting factors. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
154
Issue :
7
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
148820117
Full Text :
https://doi.org/10.1063/5.0035846