Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock

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dc.citation.articleNumber234113
dc.citation.issueNumber23en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber139en_US
dc.contributor.authorHenderson, Thomas M.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2017-05-04T19:43:55Z
dc.date.available2017-05-04T19:43:55Z
dc.date.issued2013en_US
dc.description.abstractThe accurate and efficient description of strong electronic correlations remains an important objective in electronic structure theory. Projected Hartree-Fock theory, where symmetries of the Hamiltonian are deliberately broken and projectively restored, all with a mean-field computational scaling, shows considerable promise in this regard. However, the method is neither size extensive nor size consistent; in other words, the correlation energy per particle beyond broken-symmetry mean field vanishes in the thermodynamic limit, and the dissociation limit of a molecule is not the sum of the fragment energies. These two problems are closely related. Recently, Neuscamman [Phys. Rev. Lett. 109, 203001 (2012)] has proposed a method to cure the lack of size consistency in the context of the antisymmetrized geminal power wave function (equivalent to number-projected Hartree-Fock-Bogoliubov) by using a Jastrow-type correlator in Hilbert space. Here, we apply the basic idea in the context of projected Hartree-Fock theory, linearizing the correlator for computational simplicity but extending it to include spin fluctuations. Results are presented for the Hubbard Hamiltonian and for some simple molecular systems.en_US
dc.identifier.citationHenderson, Thomas M. and Scuseria, Gustavo E.. "Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock." <i>The Journal of Chemical Physics,</i> 139, no. 23 (2013) American Institute of Physics: https://doi.org/10.1063/1.4848075.
dc.identifier.doihttps://doi.org/10.1063/1.4848075en_US
dc.identifier.urihttps://hdl.handle.net/1911/94187
dc.language.isoengen_US
dc.publisherAmerican Institute of Physics
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.titleLinearized Jastrow-style fluctuations on spin-projected Hartree-Focken_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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