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

Irons, Tom J.P.; Furness, James W.; Ryley, Matthew S.; Zemen, Jan; Helgaker, Trygve; Teale, Andrew M.

Authors

Tom J.P. Irons

James W. Furness

Matthew S. Ryley

Jan Zemen

Trygve Helgaker

ANDREW TEALE Andrew.Teale@nottingham.ac.uk
Professor of Computational and Theoretical Chemistry



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.

Citation

Irons, T. J., Furness, J. W., Ryley, M. S., Zemen, J., Helgaker, T., & Teale, A. M. (2017). Connections between variation principles at the interface of wave-function and density-functional theories. Journal of Chemical Physics, 147(13), Article 134107. https://doi.org/10.1063/1.4985883

Journal Article Type Article
Acceptance Date Sep 16, 2017
Publication Date Oct 3, 2017
Deposit Date Oct 18, 2017
Publicly Available Date Oct 4, 2018
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 147
Issue 13
Article Number 134107
DOI https://doi.org/10.1063/1.4985883
Public URL https://nottingham-repository.worktribe.com/output/885953
Publisher URL http://aip.scitation.org/doi/10.1063/1.4985883
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

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