A local Fock-exchange potential in Kohn-Sham equations

Tom Hollins, Stewart J Clark, Keith Refson, Nikitas Gidopoulos

Research output: Contribution to journalArticlepeer-review

35 Downloads (Pure)


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.
Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalJournal of Physics: Condensed Matter
Issue number4
Early online date29 Nov 2016
Publication statusPublished - 1 Feb 2017

Cite this