Connections between variation principles at the interface of wave-functionand density-functional theories

A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83,040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined andextended to arbitrary electron-interaction strengths and to mixed states. Comparisons aredrawn with Lieb’s convex-conjugate functional,...

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Bibliographic Details
Published in:The Journal of chemical physics 2017-10, Vol.147 (13)
Main Authors: Irons Tom J P, Ryley, Matthew S
Format: Article
Language:English
Subjects:
Electron density
Functionals
Physics
Online Access:Get full text
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Summary:A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83,040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined andextended to arbitrary electron-interaction strengths and to mixed states. Comparisons aredrawn with Lieb’s convex-conjugate functional, which allows for the determination of apotential associated with a given electron density by maximization, yielding the Kohn–Shampotential for a non-interacting system. The mathematical structure of the two functionalsis shown to be intrinsically related; the variation principle put forward by Gidopoulosmay be expressed in terms of the Lieb functional. The equivalence between the informationobtained from the two approaches is illustrated numerically by their implementation in acommon framework.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4985883