Semilocal exchange hole with an application to range-separated density functionals

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dc.citation.articleNumber125115
dc.citation.issueNumber12
dc.citation.journalTitlePhysical Review B
dc.citation.volumeNumber95
dc.contributor.authorTao, Jianmin
dc.contributor.authorBulik, Ireneusz W.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2017-05-05T19:00:53Z
dc.date.available2017-05-05T19:00:53Z
dc.date.issued2017
dc.description.abstractThe exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional but also serves as a local ingredient for nonlocal range-separated density functionals. However, due to the nonlocal nature, modeling the conventional exact exchange hole presents a great challenge to density functional theory. In this work, we propose a semilocal exchange hole underlying the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation functional. Our model is distinct from previous ones not only at small separation between an electron and the hole around the electron but also in the way it interpolates between rapidly varying and slowly varying densities. Here the interpolation is determined by the wave-vector analysis on the infinite-barrier model for a jellium surface. Numerical tests show that our exchange-hole model mimics the conventional exact one quite well for atoms. As a simple application, we apply the hole model to construct a TPSS-based range-separated functional. We find that this range-separated functional can substantially improve the band gaps and barrier heights of TPSS, without losing much accuracy for atomization energies.
dc.identifier.citationTao, Jianmin, Bulik, Ireneusz W. and Scuseria, Gustavo E.. "Semilocal exchange hole with an application to range-separated density functionals." <i>Physical Review B,</i> 95, no. 12 (2017) American Physical Society: https://doi.org/10.1103/PhysRevB.95.125115.
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.95.125115
dc.identifier.urihttps://hdl.handle.net/1911/94191
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.titleSemilocal exchange hole with an application to range-separated density functionals
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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