dc.contributor.author | Levamaki H | |
dc.contributor.author | Kokko K | |
dc.contributor.author | Punkkinen MPJ | |
dc.contributor.author | Vitos L | |
dc.date.accessioned | 2022-10-28T14:03:39Z | |
dc.date.available | 2022-10-28T14:03:39Z | |
dc.identifier.uri | https://www.utupub.fi/handle/10024/169114 | |
dc.description.abstract | The 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.language.iso | en | |
dc.publisher | AMER PHYSICAL SOC | |
dc.title | Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys | |
dc.identifier.urn | URN:NBN:fi-fe2021042715376 | |
dc.relation.volume | 86 | |
dc.contributor.organization | fi=materiaalitutkimuksen laboratorio|en=Materials Research Laboratory| | |
dc.contributor.organization-code | 2606706 | |
dc.converis.publication-id | 3859620 | |
dc.converis.url | https://research.utu.fi/converis/portal/Publication/3859620 | |
dc.identifier.jour-issn | 1098-0121 | |
dc.okm.affiliatedauthor | Kokko, Kalevi | |
dc.okm.affiliatedauthor | Punkkinen, Marko | |
dc.okm.affiliatedauthor | Levämäki, Henrik | |
dc.okm.discipline | 114 Physical sciences | en_GB |
dc.okm.discipline | 114 Fysiikka | fi_FI |
dc.okm.internationalcopublication | international co-publication | |
dc.okm.internationality | International publication | |
dc.okm.type | Journal article | |
dc.publisher.country | United States | en_GB |
dc.publisher.country | Yhdysvallat (USA) | fi_FI |
dc.publisher.country-code | US | |
dc.relation.articlenumber | ARTN 201104 | |
dc.relation.doi | 10.1103/PhysRevB.86.201104 | |
dc.relation.ispartofjournal | Physical Review B | |
dc.relation.issue | 20 | |
dc.year.issued | 2012 | |