期刊
PHYSICAL REVIEW LETTERS
卷 100, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.086401
关键词
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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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