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基于密度泛函理论的输运计算的阴暗面。

The dark side of DFT based transport calculations.

机构信息

Institute of Nanotechnology, Karlsruhe Institute of Technology, 76344 Eggenstein-Leopoldshafen, Germany.

出版信息

Phys Chem Chem Phys. 2013 Oct 14;15(38):15845-9. doi: 10.1039/c3cp51307f. Epub 2013 Sep 3.

Abstract

We compare the conductance of an interacting ring with six lattice sites threaded by flux π in a two terminal setup with the conductance of the corresponding Kohn-Sham particles. Based on symmetry considerations we can show that even within (lattice) Density Functional Theory employing the exact Kohn-Sham exchange-correlation functional the conductance of the Kohn-Sham particles is exactly zero, while the conductance of the physical system is close to the unitary limit. We provide a clear demonstration that the linear conductance is not given by the conductance of the Kohn-Sham particles. We show that this fundamental problem might be solved by extending the standard DFT scheme.

摘要

我们将通过一个两端装置,对比由通量π穿过的具有六个晶格位置的相互作用环的电导,与相应的 Kohn-Sham 粒子的电导。基于对称考虑,我们可以表明,即使在(晶格)密度泛函理论中采用精确的 Kohn-Sham 交换关联泛函,Kohn-Sham 粒子的电导也严格为零,而物理系统的电导则接近于幺正极限。我们清楚地证明,线性电导不是由 Kohn-Sham 粒子的电导给出的。我们表明,通过扩展标准的 DFT 方案,可以解决这个基本问题。

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