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Large-Z limit in atoms and solids from first principles

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Lehtomäki, Jouko
dc.contributor.author Lopez-Acevedo, Olga
dc.date.accessioned 2020-01-17T13:26:16Z
dc.date.available 2020-01-17T13:26:16Z
dc.date.issued 2019-12-28
dc.identifier.citation Lehtomäki , J & Lopez-Acevedo , O 2019 , ' Large-Z limit in atoms and solids from first principles ' , Journal of Chemical Physics , vol. 151 , no. 24 , 244101 , pp. 1-8 . https://doi.org/10.1063/1.5129397 en
dc.identifier.issn 0021-9606
dc.identifier.issn 1089-7690
dc.identifier.other PURE UUID: 222f2221-f2a1-4021-a377-486fca056258
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/222f2221-f2a1-4021-a377-486fca056258
dc.identifier.other PURE LINK: http://www.scopus.com/inward/record.url?scp=85077333495&partnerID=8YFLogxK
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/40328106/1.5129397_1.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/42491
dc.description.abstract We present density functional theory (DFT) calculations of atomic ionization potentials and lattice constants of simple solids from low atomic numbers Z to the large-Z limit. We compare different kinetic energy functional approximations [Kohn-Sham (KS) vs simple orbital-free functionals] and, in the case of orbital free, also different methods for including the nuclear potential (all-electron with the projector augmented wave method vs local pseudopotentials). For both ionization potentials and lattice constants, all-electron orbital-free DFT does yield the general trend of KS DFT for moderate values of the atomic number Z. For large values of Z, all-electron orbital-free DFT deviates from the KS DFT results. Local pseudopotentials give a better qualitative description by adding shell oscillations to the orbital-free DFT model. We show that both all-electron orbital-free DFT and KS DFT have a finite value for nonrelativistic lattice constants in the large-Z limit. en
dc.format.extent 8
dc.format.extent 1-8
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries Journal of Chemical Physics en
dc.relation.ispartofseries Volume 151, issue 24 en
dc.rights openAccess en
dc.title Large-Z limit in atoms and solids from first principles en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Computational Soft and Molecular Matter
dc.contributor.department Universidad de Antioquia
dc.contributor.department Department of Applied Physics en
dc.identifier.urn URN:NBN:fi:aalto-202001171606
dc.identifier.doi 10.1063/1.5129397
dc.date.embargo info:eu-repo/date/embargoEnd/2020-12-23

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