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.

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