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Self-consistent assessment of Englert-Schwinger model on atomic properties

dc.creatorLehtomäki J., Lopez-Acevedo O.spa
dc.date.accessioned2018-04-13T16:34:23Z
dc.date.available2018-04-13T16:34:23Z
dc.date.created2017
dc.identifier.issn219606
dc.identifier.urihttp://hdl.handle.net/11407/4563
dc.description.abstractOur manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-15vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model. © 2017 Author(s).eng
dc.language.isoeng
dc.publisherAmerican Institute of Physics Inc.spa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85038964477&doi=10.1063%2f1.5000908&partnerID=40&md5=ddb7fb4daea931cc95a8611e7ea903cespa
dc.sourceScopusspa
dc.titleSelf-consistent assessment of Englert-Schwinger model on atomic propertiesspa
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationCOMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, Finland; Universidad de Medellín, Medellín, Colombiaspa
dc.identifier.doi10.1063/1.5000908
dc.subject.keywordPhysical chemistry; Physics; Atomic properties; Free model; Kohn shams; Pauli potentials; Self-consistent solution; Thomas-Fermi; Atomseng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.abstractOur manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-15vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model. © 2017 Author(s).eng
dc.creator.affiliationLehtomäki, J., COMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, Finland; Lopez-Acevedo, O., COMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, Finland, Universidad de Medellín, Medellín, Colombiaspa
dc.relation.ispartofesJournal of Chemical Physicsspa
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dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.type.driverinfo:eu-repo/semantics/article


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