Exact expressions for the Kohn–Sham exchange-correlation potential in terms of wave-function-based quantities

Authors

Rogelio Cuevas-Saavedra
Viktor N. Staroverov, The University of Western OntarioFollow

Document Type

Article

Publication Date

2016

Journal

Molecular Physics

Volume

114

Issue

7-8

First Page

1050

Last Page

1058

URL with Digital Object Identifier

https://doi.org/10.1080/00268976.2015.1131861

Abstract

Several workers have deduced various exact expressions for the Kohn–Sham exchange-correlation potential in terms of quantities computable from the interacting and noninteracting wave functions of the system. We show that all these expressions can be obtained by one general method in which the interacting N-electron wave function is expanded in products of one- and (N − 1)-electron functions. Different expressions correspond to different choices of the latter functions. Our analysis unifies and clarifies the previously proposed exact treatments of the exchange-correlation potential, and suggests new ways of expressing this quantity.

Notes

This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 2016-01-11, available online: https://www.tandfonline.com/10.1080/00268976.2015.1131861.

Creative Commons License

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