A local Fock-exchange potential in Kohn–Sham equations

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

Abstract

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.

Citation

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. https://doi.org/10.1088/1361-648x/29/4/04lt01

• 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
• DOI: https://doi.org/10.1088/1361-648x/29/4/04lt01
• Public URL: https://durham-repository.worktribe.com/output/1402886