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Schmitteckert, Peter ; Evers, Ferdinand

Exact Ground State Density-Functional Theory for Impurity Models Coupled to External Reservoirs and Transport Calculations

Schmitteckert, Peter und Evers, Ferdinand (2008) Exact Ground State Density-Functional Theory for Impurity Models Coupled to External Reservoirs and Transport Calculations. Physical Review Letters 100 (8), 086401.

Veröffentlichungsdatum dieses Volltextes: 05 Jul 2021 10:20
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.46209


Zusammenfassung

A method is presented employing the density matrix renormalization group to construct exact ground state (GS) exchange correlation functionals for models of correlated electrons coupled to leads. We apply it to show that conductance calculations with Kohn-Sham GS density-functional theory can yield quantitative results in the Coulomb blockade regime. Our study is relevant for “molecular ...

A method is presented employing the density matrix renormalization group to construct exact ground state (GS) exchange correlation functionals for models of correlated electrons coupled to leads. We apply it to show that conductance calculations with Kohn-Sham GS density-functional theory can yield quantitative results in the Coulomb blockade regime. Our study is relevant for “molecular electronics” since it strongly suggests that the well documented discrepancies between theoretical and experimental transport coefficients originate (mainly) from approximations in GS functionals.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review Letters
Verlag:American Physical Society (APS)
Band:100
Nummer des Zeitschriftenheftes oder des Kapitels:8
Seitenbereich:086401
Datum28 Februar 2008
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1103/PhysRevLett.100.086401DOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenNein
URN der UB Regensburgurn:nbn:de:bvb:355-epub-462098
Dokumenten-ID46209

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