Exact ground state density-functional theory for impurity models coupled to external reservoirs and transport calculations

被引：56

作者：

Schmitteckert, Peter ^{[1
]}

Evers, Ferdinand ^{[1
,2
]}

机构：

[1] Forschungszentrum Karlsruhe, Inst Nanotechnol, D-76021 Karlsruhe, Germany

[2] Univ Karlsruhe, Inst Theorie Kondensierten Mat, D-76128 Karlsruhe, Germany

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 08期

关键词：

Correlation methods - Coulomb blockade - Density functional theory - Electrons - Impurities - Molecular electronics;

D O I：

10.1103/PhysRevLett.100.086401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

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