Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory

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dc.citation.articleNumber184105
dc.citation.issueNumber18
dc.citation.journalTitleThe Journal of Chemistry Physics
dc.citation.volumeNumber146
dc.contributor.authorQiu, Yiheng
dc.contributor.authorHenderson, Thomas M.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2017-05-22T18:57:18Z
dc.date.available2017-05-22T18:57:18Z
dc.date.issued2017
dc.description.abstractProjected Hartree-Fockﾠtheoryﾠprovides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems.ﾠCoupled clusterﾠtheory,ﾠin contrast, does the opposite. It therefore seems natural to combine the two so as to describe both strong and weak correlations with high accuracy in a relatively black-box manner. Combining the two approaches, however, is made more difficult by the fact that the two techniques are formulated very differently. In earlier work, we showed how to write spin-projected Hartree-Fock in a coupled-cluster-like language. Here, we fill in the gaps in that earlier work. Further, we combine projected Hartree-Fock andﾠcoupled clusterﾠtheoryﾠin a variational formulation and show how the combination performs for the description of the Hubbard Hamiltonian and for several small molecular systems.
dc.identifier.citationQiu, Yiheng, Henderson, Thomas M. and Scuseria, Gustavo E.. "Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory." <i>The Journal of Chemistry Physics,</i> 146, no. 18 (2017) AIP Publishing: http://dx.doi.org/10.1063/1.4983065.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4983065
dc.identifier.urihttps://hdl.handle.net/1911/94337
dc.language.isoeng
dc.publisherAIP Publishing
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.titleProjected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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