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A local Fock-exchange potential in Kohn–Sham equations

Hollins, T.W.; Clark, S.J.; Refson, K.; Gidopoulos, N.I.

A local Fock-exchange potential in Kohn–Sham equations Thumbnail


T.W. Hollins

S.J. Clark

K. Refson


We derive and employ a local potential to represent the Fock exchange operator in electronic single-particle equations. This local Fock-exchange (LFX) potential is very similar to the exact exchange (EXX) potential in density functional theory (DFT). The practical software implementation of the two potentials (LFX and EXX) yields robust and accurate results for a variety of systems (semiconductors, transition metal oxides) where Hartree–Fock and popular approximations of DFT typically fail. This includes examples traditionally considered qualitatively inaccessible to calculations that omit correlation.


Hollins, T., Clark, S., Refson, K., & Gidopoulos, N. (2017). A local Fock-exchange potential in Kohn–Sham equations. Journal of Physics: Condensed Matter, 29(4), Article 04LT01.

Journal Article Type Article
Acceptance Date Oct 13, 2016
Online Publication Date Nov 29, 2016
Publication Date Feb 1, 2017
Deposit Date Oct 14, 2016
Publicly Available Date Nov 29, 2017
Journal Journal of Physics: Condensed Matter
Print ISSN 0953-8984
Electronic ISSN 1361-648X
Publisher IOP Publishing
Peer Reviewed Peer Reviewed
Volume 29
Issue 4
Article Number 04LT01
Public URL


Accepted Journal Article (249 Kb)

Copyright Statement
This is an author-created, un-copyedited version of an article published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at

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