Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys

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dc.contributor.authorLevamaki H
dc.contributor.authorPunkkinen MPJ
dc.contributor.authorKokko K
dc.contributor.authorVitos L
dc.contributor.organizationfi=materiaalitutkimuksen laboratorio|en=Materials Research Laboratory|
dc.contributor.organization-code1.2.246.10.2458963.20.15561262450
dc.contributor.organization-code2606706
dc.converis.publication-id3859620
dc.converis.urlhttps://research.utu.fi/converis/portal/Publication/3859620
dc.date.accessioned2022-10-28T14:03:39Z
dc.date.available2022-10-28T14:03:39Z
dc.description.abstractThe flexibility of the common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding consistent errors for all metals exists. Based on an element-specific optimization, the concept of quasi-non-uniform gradient-level approximation is introduced. The strength of the scheme is demonstrated on several transition-metal alloys.
dc.identifier.jour-issn1098-0121
dc.identifier.olddbid186020
dc.identifier.oldhandle10024/169114
dc.identifier.urihttps://www.utupub.fi/handle/11111/42854
dc.identifier.urnURN:NBN:fi-fe2021042715376
dc.language.isoen
dc.okm.affiliatedauthorLevämäki, Henrik
dc.okm.affiliatedauthorPunkkinen, Marko
dc.okm.affiliatedauthorKokko, Kalevi
dc.okm.discipline114 Physical sciencesen_GB
dc.okm.discipline114 Fysiikkafi_FI
dc.okm.internationalcopublicationinternational co-publication
dc.okm.internationalityInternational publication
dc.okm.typeA1 ScientificArticle
dc.publisherAMER PHYSICAL SOC
dc.publisher.countryUnited Statesen_GB
dc.publisher.countryYhdysvallat (USA)fi_FI
dc.publisher.country-codeUS
dc.relation.articlenumberARTN 201104
dc.relation.doi10.1103/PhysRevB.86.201104
dc.relation.ispartofjournalPhysical Review B
dc.relation.issue20
dc.relation.volume86
dc.source.identifierhttps://www.utupub.fi/handle/10024/169114
dc.titleQuasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys
dc.year.issued2012

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