Orbital free ab initio molecular dynamics study of expanded liquid Cs

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dc.authoridGonzalez, Luis E/0000-0001-6264-8329
dc.authorwosidgomez, sebastian/KHU-4884-2024
dc.authorwosidPNM, GIR/O-7902-2014
dc.authorwosidGonzalez, Luis E/O-8836-2014
dc.contributor.authorGómez, S
dc.contributor.authorGonzález, LE
dc.contributor.authorGonzález, DJ
dc.contributor.authorStott, MJ
dc.contributor.authorDalgiç, S
dc.contributor.authorSilbert, M
dc.date.accessioned2024-06-12T11:19:58Z
dc.date.available2024-06-12T11:19:58Z
dc.date.issued1999
dc.departmentTrakya Üniversitesien_US
dc.description10th International Conference on Liquid and Amorphous Metal (LAM-10) -- AUG 30-SEP 04, 1998 -- UNIV DORTMUND, DORTMUND, GERMANYen_US
dc.description.abstractOrbital free ab initio molecular dynamics is applied to study the static structure and some dynamic properties of liquid Cs at several states along the liquid-vapour coexistence line. Two different kinetic energy functionals are used, namely, the Thomas-Fermi-von Weizsacker functional and a simplified average density one, and the comparison with experimental data favours the latter, especially at high temperatures. We also show that the approximation of the electron density by a superposition of pseudatomic densities is poor at high temperatures, while acceptable near the triple point. However, the pseudoatom density predicted by linear response theory appears to be too diffuse even close to the triple point. (C) 1999 Elsevier Science B.V. All rights reserved.en_US
dc.identifier.doi10.1016/S0022-3093(99)00114-3
dc.identifier.endpage167en_US
dc.identifier.issn0022-3093
dc.identifier.issn1873-4812
dc.identifier.scopus2-s2.0-0345504805en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage163en_US
dc.identifier.urihttps://doi.org/10.1016/S0022-3093(99)00114-3
dc.identifier.urihttps://hdl.handle.net/20.500.14551/25390
dc.identifier.volume250en_US
dc.identifier.wosWOS:000082294400033en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal Of Non-Crystalline Solidsen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSimulationen_US
dc.subjectCesiumen_US
dc.subjectMetalsen_US
dc.subjectRubidiumen_US
dc.subjectSodiumen_US
dc.subjectPointen_US
dc.titleOrbital free ab initio molecular dynamics study of expanded liquid Csen_US
dc.typeConference Objecten_US

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