Pair extended coupled cluster doubles

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dc.citation.articleNumber214116
dc.citation.issueNumber21
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber142
dc.contributor.authorHenderson, Thomas M.
dc.contributor.authorBulik, Ireneusz W.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2017-06-05T17:33:45Z
dc.date.available2017-06-05T17:33:45Z
dc.date.issued2015
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.
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.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4921986
dc.identifier.urihttps://hdl.handle.net/1911/94771
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.titlePair extended coupled cluster doubles
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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