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dc.contributor.authorKarolak, M.en
dc.contributor.authorUlm, G.en
dc.contributor.authorWehling, T.en
dc.contributor.authorMazurenko, V.en
dc.contributor.authorPoteryaev, A.en
dc.contributor.authorLichtenstein, A.en
dc.date.accessioned2024-04-24T12:38:20Z-
dc.date.available2024-04-24T12:38:20Z-
dc.date.issued2010-
dc.identifier.citationKarolak, M., Ulm, G., Wehling, T., Mazurenko, V., Poteryaev, A., & Lichtenstein, A. (2010). Double counting in LDA+DMFT—The example of NiO. Journal of Electron Spectroscopy and Related Phenomena, 181(1), 11–15. doi:10.1016/j.elspec.2010.05.021apa
dc.identifier.issn0368-2048-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://arxiv.org/pdf/1004.4569pdf
dc.identifier.other1duble
dc.identifier.urihttp://elar.urfu.ru/handle/10995/132562-
dc.description.abstractAn intrinsic issue of the LDA + DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge-transfer system NiO in the LDA + DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitly treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic. We propose a reasonable scheme for the determination of double-counting corrections for insulating systems. © 2010 Elsevier B.V.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherElsevier BVen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.rightsAll Open Access, Greenscopus
dc.sourceJournal of Electron Spectroscopy and Related Phenomena2
dc.sourceJournal of Electron Spectroscopy and Related Phenomenaen
dc.subjectCORRELATED ELECTRONSen
dc.subjectLDA + DMFTen
dc.subjectMOTT TRANSITIONen
dc.subjectADJUSTABLE PARAMETERSen
dc.subjectCORRELATED ELECTRONSen
dc.subjectEXACT DIAGONALIZATIONen
dc.subjectINSULATING SYSTEMen
dc.subjectINTERACTION TERMen
dc.subjectMOTT TRANSITIONSen
dc.subjectQUANTUM MONTE CARLOen
dc.subjectSPECTRAL FUNCTIONen
dc.subjectSPECTROSCOPYen
dc.titleDouble counting in LDA + DMFT - The example of NiOen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/submittedVersionen
dc.identifier.doi10.1016/j.elspec.2010.05.021-
dc.identifier.scopus77955418039-
local.contributor.employeeKarolak, M., I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germanyen
local.contributor.employeeUlm, G., I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germanyen
local.contributor.employeeWehling, T., I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germanyen
local.contributor.employeeMazurenko, V., Theoretical Physics and Applied Mathematic Department, Urals State Technical University, Mira street 19, 620002 Yekaterinburg, Russian Federationen
local.contributor.employeePoteryaev, A., Institute of Metal Physics, Russian Academy of Sciences, 620041 Yekaterinburg GSP-170, Russian Federationen
local.contributor.employeeLichtenstein, A., I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germanyen
local.description.firstpage11-
local.description.lastpage15-
local.issue1-
local.volume181-
dc.identifier.wos000281084100003-
local.contributor.departmentI. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germanyen
local.contributor.departmentTheoretical Physics and Applied Mathematic Department, Urals State Technical University, Mira street 19, 620002 Yekaterinburg, Russian Federationen
local.contributor.departmentInstitute of Metal Physics, Russian Academy of Sciences, 620041 Yekaterinburg GSP-170, Russian Federationen
local.identifier.pure8475245-
local.identifier.eid2-s2.0-77955418039-
local.identifier.wosWOS:000281084100003-
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