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dc.creatorLehtomäki J., Lopez-Acevedo O.spa
dc.date.accessioned2018-04-13T16:34:23Z
dc.date.available2018-04-13T16:34:23Z
dc.date.created2017spa
dc.identifier.issn219606spa
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.isoengspa
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.typeArticlespa
dc.typeinfo:eu-repo/semantics/publishedVersionspa
dc.typeinfo:eu-repo/semantics/articlespa
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessspa
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.doi10.1063/1.5000908spa
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.source.bibliographicCitationEnglert, B.-G., Schwinger, J., (1984) Phys. Rev. A, 29, p. 2331; Englert, B.-G., Schwinger, J., (1984) Phys. Rev. A, 29, p. 2339; Englert, B.-G., Schwinger, J., (1984) Phys. Rev. A, 29, p. 2353; Levy, M., Ou-Yang, H., (1988) Phys. Rev. A, 38, p. 625; Karasiev, V.V., Jones, R.S., Trickey, S.B., Harris, F.E., (2009) Phys. Rev. B, 80; Karasiev, V., Trickey, S., (2012) Comput. Phys. Commun., 183, p. 2519; Levämäki, H., Nagy, A., Kokko, K., Vitos, L., (2015) Phys. Rev. A, 92; Finzel, K., (2016) Theor. Chem. Acc., 135, p. 87; Brockherde, F., Vogt, L., Li, L., Tuckerman, M.E., Burke, K., Müller, K.-R., (2017) Nat. Commun., 8, p. 872; Yao, K., Parkhill, J., (2016) J. Chem. Theory Comput., 12, p. 1139; Snyder, J.C., Rupp, M., Hansen, K., Müller, K.-R., Burke, K., (2012) Phys. Rev. Lett., 108; Watson, S., Jesson, B.J., Carter, E.A., Madden, P.A., (1998) Europhys. Lett., 41, p. 37; Del Rio, B.G., Dieterich, J.M., Carter, E.A., (2017) J. Chem. Theory Comput., 13, p. 3684; Mi, W., Zhang, S., Wang, Y., Ma, Y., Miao, M., (2016) J. Chem. Phys., 144; Lehtomäki, J., Makkonen, I., Caro, M.A., Harju, A., Lopez-Acevedo, O., (2014) J. Chem. Phys., 141; Englert, B.-G., (1988) Semiclassical Theory of Atoms, 300. , Lecture Notes in Physics, 3rd ed. (Springer); Trappe, M.-I., Len, Y.L., Ng, H.K., Müller, C.A., Englert, B.-G., (2016) Phys. Rev. A, 93; Trappe, M.-I., Len, Y.L., Ng, H.K., Englert, B.-G., (2017) Ann. Phys., 385, p. 136; Schwinger, J., (1980) Phys. Rev. A, 22, p. 1827; Dirac, P.A.M., (1930) Math. Proc. Cambridge Philos. Soc., 26, pp. 376-385; Yonei, K., Tomishima, Y., (1965) J. Phys. Soc. Jpn., 20, p. 1051; Mortensen, J.J., Hansen, L.B., Jacobsen, K.W., (2005) Phys. Rev. B, 71; Espinosa Leal, L.A., Karpenko, A., Caro, M.A., Lopez-Acevedo, O., (2015) Phys. Chem. Chem. Phys., 17, p. 31463; Haynes, W., (2012) CRC Handbook of Chemistry and Physics, , 93rd ed. (Taylor & Francis); Karasiev, V.V., Chakraborty, D., Shukruto, O.A., Trickey, S.B., (2013) Phys. Rev. B, 88; Perdew, J.P., Constantin, L.A., (2007) Phys. Rev. B, 75spa
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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