Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection

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dc.citation.articleNumber164108en_US
dc.citation.issueNumber16en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber149en_US
dc.contributor.authorQiu, Yihengen_US
dc.contributor.authorHenderson, Thomas M.en_US
dc.contributor.authorZhao, Jinmoen_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2018-11-19T16:38:37Zen_US
dc.date.available2018-11-19T16:38:37Zen_US
dc.date.issued2018en_US
dc.description.abstractMethods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combination of symmetry projection for strong correlation and coupled cluster theory for weak correlation offers tantalizing promise to account for both on an equal footing. In order to do so, however, the coupled cluster portion of the wave function must be optimized in the presence of the symmetry projection. This paper discusses how this may be accomplished, and shows the importance of doing so for both the Hubbard model Hamiltonian and the molecular Hamiltonian, all with a computational scaling comparable to that of traditional coupled cluster theory.en_US
dc.identifier.citationQiu, Yiheng, Henderson, Thomas M., Zhao, Jinmo, et al.. "Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection." <i>The Journal of Chemical Physics,</i> 149, no. 16 (2018) AIP Publishing: https://doi.org/10.1063/1.5053605.en_US
dc.identifier.doihttps://doi.org/10.1063/1.5053605en_US
dc.identifier.urihttps://hdl.handle.net/1911/103360en_US
dc.language.isoengen_US
dc.publisherAIP Publishingen_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.titleProjected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projectionen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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