Pair extended coupled cluster doubles

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dc.citation.articleNumber214116en_US
dc.citation.issueNumber21en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber142en_US
dc.contributor.authorHenderson, Thomas M.en_US
dc.contributor.authorBulik, Ireneusz W.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.contributor.orgChemistryen_US
dc.contributor.orgPhysics and Astronomyen_US
dc.date.accessioned2017-06-05T17:33:45Zen_US
dc.date.available2017-06-05T17:33:45Zen_US
dc.date.issued2015en_US
dc.description.abstractThe accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which break these pairs are permitted, can in many cases provide an accurate account of strong correlations, albeit at combinatorial computational cost. Recently, there has been significant interest in a method we refer to as pair coupled cluster doubles (pCCD), a variant of coupled cluster doubles in which the electrons are paired. This is simply because pCCD provides energies nearly identical to those of DOCI, but at mean-field computational cost (disregarding the cost of the two-electron integral transformation). Here, we introduce the more complete pair extended coupled cluster doubles (pECCD) approach which, like pCCD, has mean-field cost and reproduces DOCI energetically. We show that unlike pCCD, pECCD also reproduces the DOCI wave function with high accuracy. Moreover, pECCD yields sensible albeit inexact results even for attractive interactions where pCCD breaks down.en_US
dc.identifier.citationHenderson, Thomas M., Bulik, Ireneusz W. and Scuseria, Gustavo E.. "Pair extended coupled cluster doubles." <i>The Journal of Chemical Physics,</i> 142, no. 21 (2015) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4921986.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4921986en_US
dc.identifier.urihttps://hdl.handle.net/1911/94771en_US
dc.language.isoengen_US
dc.publisherAIP Publishing LLC.en_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.titlePair extended coupled cluster doublesen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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