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Integral approximations in ab initio, electron propagator calculations


Metadata FieldValueLanguage
dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorFlores-Moreno, Roberto
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:23:35Z
dc.date.available2021-01-26T18:23:35Z
dc.date.created2009
dc.identifier10.1063/1.3238243en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.3238243en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49958
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-32
dc.description.abstractTreatments of interelectronic repulsion that avoid four-center integrals have been incorporated in ab initio, electron-propagator calculations with diagonal self-energy matrices. Whereas the formal scaling of arithmetic operations in the propagator calculations is unaffected, the reduction of storage requirements is substantial. Moreover, the scaling of integral transformations to the molecular orbital base is lowered by one order. Four-index, electron-repulsion integrals are regenerated from three-index intermediates. Test calculations with widely applied self-energy approximations demonstrate the accuracy of this approach. Only small errors are introduced when this technique is used with quasiparticle virtual orbitals, provided that conventional techniques of integral evaluation are used in the construction of density-difference matrices.en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2009. This is the version of record published by AIP Publishing and is made available under the CC-BY-NC-ND 4.0 license. Item should be cited as: J. Chem. Phys. 131, 124110 (2009); https://doi.org/10.1063/1.3238243 Submitted: 20 June 2009 . Accepted: 07 September 2009 . Published Online: 24 September 2009 Integral approximations in ab initio, electron propagator calculations: Roberto Flores-Moreno, and J. V. Ortizen_US
dc.titleIntegral approximations in ab initio, electron propagator calculationsen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume131en_US
dc.citation.spage124110-1en_US
dc.citation.epage124110-6en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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