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Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes

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dc.contributor.affiliation"Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco, Madrid, 28049, Spain"," Departamento de Química Física Aplicada, Universidad Autónoma de Madrid, Módulo 14, Madrid, 28049, Spain"," Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Madrid, 28049, Spain"," Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, Madrid, 28049, Spain"," Departamento de Química Física, Facultad de CC Químicas, Universidad Complutense de Madrid, Madrid, 28040, Spain"en
dc.contributor.affiliation000000041762408X
dc.contributor.authorFallaque J.G.
dc.contributor.authorRodríguez-González S.
dc.contributor.authorMartín, Fernando
dc.contributor.authorDíaz C.
dc.date.accessioned2022-10-03T09:53:34Z
dc.date.available2022-10-03T09:53:34Z
dc.date.issued2022
dc.identifier.doi10.1088/1361-648X/ac89c4
dc.identifier.urihttp://hdl.handle.net/20.500.12614/3168
dc.issue.number435901
dc.journal.titleJournal of Physics Condensed Matter
dc.language.isoen
dc.relation.projectIDTEMPWe acknowledge the allocation of computer time by the Red Española de Supercomputación (RES) and the Centro de Computación Científica at the Universidad Autónoma de Madrid (CCC-UAM). This work has been supported by the MICINN projects PID2019-10?5458RB-I00 and PID2019-10?6732GB-I00, ‘Severo Ochoa’ Programme for Center of Excellence in R&D (SEV-2016-0686), ‘María de Maeztu’ Programme for Units of Excellence in R&D (CEX2018-000?805-M).
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.titleSelf-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes
dc.typeresearch article
dc.volume.number34
dspace.entity.typePublication
relation.isAuthorOfPublication23d66601-f50b-4d29-aa9c-5effea58cfdf
relation.isAuthorOfPublication.latestForDiscovery23d66601-f50b-4d29-aa9c-5effea58cfdf

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