Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment

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dc.citation.articleNumber184102
dc.citation.issueNumber18
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber136
dc.contributor.authorHaunschild, Robin
dc.contributor.authorOdashima, Mariana M.
dc.contributor.authorScuseria, Gustavo E.
dc.contributor.authorPerdew, John P.
dc.contributor.authorCapelle, K.
dc.date.accessioned2017-05-03T19:58:19Z
dc.date.available2017-05-03T19:58:19Z
dc.date.issued2012
dc.description.abstractIn 2009 Odashima and Capelle (OC) showed a way to design a correlation-only density functional that satisfies a Lieb-Oxford bound on the correlation energy, without empirical parameters and even without additional theoretical parameters. However, they were only able to test a size-inconsistent version of it that employs total energies. Here, we show that their alternative size-consistent form that employs energy densities, when combined with exact or semilocal exchange, is a local hybrid (lh) functional. We test several variants of this nonempirical OC-lh functional on standard molecular test sets. Although no variant yields enthalpies of formation with the accuracy of the semilocal Tao-Perdew-Staroverov-Scuseria (TPSS) exchange-correlation, OC-lh correlation with exact exchange yields rather accurate energy barriers for chemical reactions. Our purpose here is not to advocate for a new density functional, but to explore a previously published idea. We also discuss the importance of near-self-consistency for fully nonlocal functionals.
dc.identifier.citationHaunschild, Robin, Odashima, Mariana M., Scuseria, Gustavo E., et al.. "Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment." <i>The Journal of Chemical Physics,</i> 136, no. 18 (2012) American Institute of Physics: https://doi.org/10.1063/1.4712017.
dc.identifier.doihttps://doi.org/10.1063/1.4712017
dc.identifier.urihttps://hdl.handle.net/1911/94140
dc.language.isoeng
dc.publisherAmerican Institute of Physics
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.titleHyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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