Multi-component symmetry-projected approach for molecular ground state correlations

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dc.citation.articleNumber204102en_US
dc.citation.issueNumber20en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber139en_US
dc.contributor.authorJiménez-Hoyos, Carlos A.en_US
dc.contributor.authorRodríguez-Guzmán, R.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2017-05-04T19:43:54Zen_US
dc.date.available2017-05-04T19:43:54Zen_US
dc.date.issued2013en_US
dc.description.abstractThe symmetry-projected Hartree–Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a multi-component, systematically improvable approach, that accounts for all ground state correlations. Our approach is based on linear combinations of symmetry-projected configurations built out of a set of non-orthogonal, variationally optimized determinants. The resulting wavefunction preserves the symmetries of the original Hamiltonian even though it is written as a superposition of deformed (broken-symmetry) determinants. We show how short expansions of this kind can provide a very accurate description of the electronic structure of simple chemical systems such as the nitrogen and the water molecules, along the entire dissociation profile. In addition, we apply this multi-component symmetry-projected approach to provide an accurate interconversion profile among the peroxo and bis(μ-oxo) forms of [Cu2O2]2+, comparable to other state-of-the-art quantum chemical methods.en_US
dc.identifier.citationJiménez-Hoyos, Carlos A., Rodríguez-Guzmán, R. and Scuseria, Gustavo E.. "Multi-component symmetry-projected approach for molecular ground state correlations." <i>The Journal of Chemical Physics,</i> 139, no. 20 (2013) American Institute of Physics: https://doi.org/10.1063/1.4832476.en_US
dc.identifier.doihttps://doi.org/10.1063/1.4832476en_US
dc.identifier.urihttps://hdl.handle.net/1911/94177en_US
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_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.titleMulti-component symmetry-projected approach for molecular ground state correlationsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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