Seniority-based coupled cluster theory

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dc.citation.issueNumber24en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber141en_US
dc.contributor.authorHenderson, Thomas M.en_US
dc.contributor.authorBulik, Ireneusz W.en_US
dc.contributor.authorStein, Tamaren_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2017-05-24T16:33:35Z
dc.date.available2017-05-24T16:33:35Z
dc.date.issued2014en_US
dc.description.abstractDoubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such calculations remains combinatorial with system size. Pair coupled cluster doubles (pCCD) is very successful in reproducing DOCI energetically, but can do so with low polynomial scaling (N3, disregarding the two-electron integral transformation from atomic to molecular orbitals). We show here several examples illustrating the success of pCCD in reproducing both the DOCI energy and wave function and show how this success frequently comes about. What DOCI and pCCD lack are an effective treatment of dynamic correlations, which we here add by including higher-seniority cluster amplitudes which are excluded from pCCD. This frozen pair coupled cluster approach is comparable in cost to traditional closed-shell coupled cluster methods with results that are competitive for weakly correlated systems and often superior for the description of strongly correlated systems.en_US
dc.identifier.citationHenderson, Thomas M., Bulik, Ireneusz W., Stein, Tamar, et al.. "Seniority-based coupled cluster theory." <i>The Journal of Chemical Physics,</i> 141, no. 24 (2014) AIP Publishing: http://dx.doi.org/10.1063/1.4904384.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4904384en_US
dc.identifier.urihttps://hdl.handle.net/1911/94375
dc.language.isoengen_US
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.titleSeniority-based coupled cluster theoryen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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