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Self-interaction free local exchange potentials applied to metallic systems

Clark, Stewart J.; Hollins, Thomas W.; Refson, Keith; Gidopoulos, Nikitas I.

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Authors

Thomas W. Hollins

Keith Refson



Abstract

We extend the formalism of local exchange methods to calculate and investigate the electronic structure of metals. It is well-known that the Hartree-Fock method when applied to metals shows unphysical behaviour, however the accurate treatment of exchange via DFT's exact exchange method (EXX) and using our local Fock exchange method (LFX) can be used to describe metallic band structures accurately.

Citation

Clark, S. J., Hollins, T. W., Refson, K., & Gidopoulos, N. I. (2017). Self-interaction free local exchange potentials applied to metallic systems. Journal of Physics: Condensed Matter, 29(37), Article 374002. https://doi.org/10.1088/1361-648x/aa7ba6

Journal Article Type Article
Acceptance Date Jun 26, 2017
Online Publication Date Aug 10, 2017
Publication Date Sep 20, 2017
Deposit Date Jun 26, 2017
Publicly Available Date Aug 10, 2018
Journal Journal of Physics: Condensed Matter
Print ISSN 0953-8984
Electronic ISSN 1361-648X
Publisher IOP Publishing
Peer Reviewed Peer Reviewed
Volume 29
Issue 37
Article Number 374002
DOI https://doi.org/10.1088/1361-648x/aa7ba6
Public URL https://durham-repository.worktribe.com/output/1354621

Files

Accepted Journal Article (379 Kb)
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Publisher Licence URL
http://creativecommons.org/licenses/by-nc-nd/4.0/

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 https://doi.org/10.1088/1361-648X/aa7ba6.
As the Version of Record of this article has been published on a subscription basis, this Accepted Manuscript is available for reuse under a CC BY-NC-ND 3.0 licence after a 12 month embargo period.






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