Blind test of density-functional-based methods on intermolecular interaction energies

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dc.citation.articleNumber124105
dc.citation.issueNumber12
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber145
dc.contributor.authorTaylor, DeCarlos E.
dc.contributor.authorÁngyán, János G.
dc.contributor.authorGalli, Giulia
dc.contributor.authorZhang, Cui
dc.contributor.authorGygi, Francois
dc.contributor.authorHirao, Kimihiko
dc.contributor.authorSong, Jong Won
dc.contributor.authorRahul, Kar
dc.contributor.authorvon Lilienfeld, O. Anatole
dc.contributor.authorPodeszwa, Rafał
dc.contributor.authorBulik, Ireneusz W.
dc.contributor.authorHenderson, Thomas M.
dc.contributor.authorScuseria, Gustavo E.
dc.contributor.authorToulouse, Julien
dc.contributor.authorP
dc.date.accessioned2017-06-05T19:27:05Z
dc.date.available2017-06-05T19:27:05Z
dc.date.issued2016
dc.description.abstractIn the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. The performance of several such approaches with respect to highly accurate benchmarks is compared here on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.
dc.identifier.citationTaylor, DeCarlos E., Ángyán, János G., Galli, Giulia, et al.. "Blind test of density-functional-based methods on intermolecular interaction energies." <i>The Journal of Chemical Physics,</i> 145, no. 12 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4961095.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4961095
dc.identifier.urihttps://hdl.handle.net/1911/94780
dc.language.isoeng
dc.publisherAIP Publishing LLC.
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.titleBlind test of density-functional-based methods on intermolecular interaction energies
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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