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

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dc.citation.articleNumber184102en_US
dc.citation.issueNumber18en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber136en_US
dc.contributor.authorHaunschild, Robinen_US
dc.contributor.authorOdashima, Mariana M.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.contributor.authorPerdew, John P.en_US
dc.contributor.authorCapelle, K.en_US
dc.date.accessioned2017-05-03T19:58:19Zen_US
dc.date.available2017-05-03T19:58:19Zen_US
dc.date.issued2012en_US
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.en_US
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.en_US
dc.identifier.doihttps://doi.org/10.1063/1.4712017en_US
dc.identifier.urihttps://hdl.handle.net/1911/94140en_US
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_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.titleHyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessmenten_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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