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Quasiparticle virtual orbitals in electron propagator calculations


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dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorFlores-Moreno, Roberto
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:19:19Z
dc.date.available2021-01-26T18:19:19Z
dc.date.created2008
dc.identifier10.1063/1.2902288en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.2902288en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49955
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-29
dc.description.abstractThe computational limits of accurate electron propagator methods for the calculation of electron binding energies of large molecules are usually determined by the rank of the virtual orbital space. Electron density difference matrices that correspond to these transition energies in the second-order quasiparticle approximation may be used to obtain a virtual orbital space of reduced rank that introduces only minor deviations with respect to the results produced with the full, original set of virtual orbitals. Numerical tests show the superior accuracy and efficiency of this approach compared to the usual practice of omission of virtual orbitals with the highest energies.en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© YEAR. This is the version of record published by PUBLISHER and is made available under the CC-BY-NC-ND 4.0 license. Item should be cited as:: J. Chem. Phys. 128, 164105 (2008); https://doi.org/10.1063/1.2902288 Submitted: 29 January 2008 . Accepted: 04 March 2008 . Published Online: 22 April 2008 Quasiparticle virtual orbitals in electron propagator calculations: R. Flores-Moreno, and J. V. Ortizen_US
dc.titleQuasiparticle virtual orbitals in electron propagator calculationsen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume128en_US
dc.citation.spage164105-1en_US
dc.citation.epage164105-6en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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