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Assessment of transition operator reference states in electron propagator calculations


Metadata FieldValueLanguage
dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorFlores-Moreno, Roberto
dc.creatorZakrzewski, V. G.
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:25:13Z
dc.date.available2021-01-26T18:25:13Z
dc.date.created2007
dc.identifier10.1063/1.2784638en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.2784638en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49962
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-36
dc.description.abstractThe transition operator method combined with second-order, self-energy corrections to the electron propagator TOEP2 may be used to calculate valence and core-electron binding energies. This method is tested on a set of molecules to assess its predictive quality. For valence ionization energies, well known methods that include third-order terms achieve somewhat higher accuracy, but only with much higher demands for memory and arithmetic operations. Therefore, we propose the use of the TOEP2 method for the calculation of valence electron binding energies in large molecules where third-order methods are infeasible. For core-electron binding energies, TOEP2 results exhibit superior accuracy and efficiency and are relatively insensitive to the fractional occupation numbers that are assigned to the transition orbital.en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2007. 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. 127, 134106 (2007); https://doi.org/10.1063/1.2784638 Submitted: 23 July 2007 . Accepted: 22 August 2007 . Published Online: 04 October 2007 Assessment of transition operator reference states in electron propagator calculations: Roberto Flores-Moreno, V. G. Zakrzewski, and J. V. Ortizen_US
dc.titleAssessment of transition operator reference states in electron propagator calculationsen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume127en_US
dc.citation.spage134106-1en_US
dc.citation.epage134106-8en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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