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

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Schmitteckert, Peter ; Evers, Ferdinand
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Date of publication of this fulltext: 05 Jul 2021 10:20


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 ...


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