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

Irons, Tom J.P. and Furness, James W. and Ryley, Matthew S. and Zemen, Jan and Helgaker, Trygve and Teale, Andrew M. (2017) Connections between variation principles at the interface of wave-function and density-functional theories. Journal of Chemical Physics, 147 . 134107/1-134107/7. ISSN 1089-7690

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Abstract

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 and ex- tended to arbitrary electron-interaction strengths and to mixed states. Comparisons are drawn with Lieb’s convex-conjugate functional, which allows for the determina- tion of a potential associated with a given electron density by maximization, yielding the Kohn–Sham potential for a non-interacting system. The mathematical structure of the two functionals is shown to be intrinsically related; the variation principle put forward by Gidopoulos may be expressed in terms of the Lieb functional. The equivalence between the information obtained from the two approaches is illustrated numerically by their implementation in a common framework.

Item Type: Article
Additional Information: Connections between variation principles at the interface of wave-function and density-functional theories, Tom J.P. Irons, James W. Furness, Matthew S. Ryley, Jan Zemen, Trygve Helgaker, and Andrew M. Teale, Journal of Chemical Physics, 147, 134107 (2017); doi: 10.1063/1.4985883
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: 10.1063/1.4985883
Depositing User: Teale, Andrew
Date Deposited: 18 Oct 2017 13:26
Last Modified: 19 Oct 2017 12:38
URI: http://eprints.nottingham.ac.uk/id/eprint/47367

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