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

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dc.citation.articleNumber125115en_US
dc.citation.issueNumber12en_US
dc.citation.journalTitlePhysical Review Ben_US
dc.citation.volumeNumber95en_US
dc.contributor.authorTao, Jianminen_US
dc.contributor.authorBulik, Ireneusz W.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2017-05-05T19:00:53Zen_US
dc.date.available2017-05-05T19:00:53Zen_US
dc.date.issued2017en_US
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.en_US
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.en_US
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.95.125115en_US
dc.identifier.urihttps://hdl.handle.net/1911/94191en_US
dc.language.isoengen_US
dc.publisherAmerican Physical Societyen_US
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.en_US
dc.titleSemilocal exchange hole with an application to range-separated density functionalsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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