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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 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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Details

Item typeArticle
Journal or Publication TitlePhysical 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
Date28 February 2008
InstitutionsPhysics > Institute of Theroretical Physics > Chair Ferdinand Evers
Identification Number
ValueType
10.1103/PhysRevLett.100.086401DOI
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgNo
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-462098
Item ID46209

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