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dc.contributor.authorHenderson, Thomas M.
Scuseria, Gustavo E.
dc.date.accessioned 2017-05-04T19:43:55Z
dc.date.available 2017-05-04T19:43:55Z
dc.date.issued 2013
dc.identifier.citation Henderson, Thomas M. and Scuseria, Gustavo E.. "Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock." The Journal of Chemical Physics, 139, no. 23 (2013) American Institute of Physics: https://doi.org/10.1063/1.4848075.
dc.identifier.urihttps://hdl.handle.net/1911/94187
dc.description.abstract The 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.
dc.language.iso eng
dc.publisher American Institute of Physics
dc.rights Article 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.title Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 139
dc.citation.issueNumber 23
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/1.4848075
dc.identifier.pmid 24359358
dc.type.publication publisher version
dc.citation.articleNumber 234113


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