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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
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Review Letters | ||||
| Verlag: | American Physical Society (APS) | ||||
|---|---|---|---|---|---|
| Band: | 100 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 8 | ||||
| Seitenbereich: | 086401 | ||||
| Datum | 28 Februar 2008 | ||||
| Institutionen | Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers | ||||
| Identifikationsnummer |
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| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Nein | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-462098 | ||||
| Dokumenten-ID | 46209 |
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