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Exact Ground State Density-Functional Theory for Impurity Models Coupled to External Reservoirs and Transport Calculations
Schmitteckert, Peter and 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.
Date of publication of this fulltext: 05 Jul 2021 10:20
Article
DOI to cite this document: 10.5283/epub.46209
Abstract
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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| Item type | Article | ||||
| Journal or Publication Title | Physical Review Letters | ||||
| Publisher: | American Physical Society (APS) | ||||
|---|---|---|---|---|---|
| Open Access Type: | Due to SHERPA/RoMEO | ||||
| Volume: | 100 | ||||
| Number of Issue or Book Chapter: | 8 | ||||
| Page Range: | 086401 | ||||
| Date | 28 February 2008 | ||||
| Institutions | Physics > Institute of Theroretical Physics > Chair Ferdinand Evers | ||||
| Identification Number |
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| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | No | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-462098 | ||||
| Item ID | 46209 |
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