Accuracy of density functionals for molecular electronics: The Anderson junction

Article

关键词: PERTURBATION EXPANSION;    EXACT EXCHANGE;    TRANSPORT;    CONDUCTANCE;    MODEL;    APPROXIMATIONS;    STATES;   

DOI  :  10.1103/PhysRevB.85.155117

来源: SCIE

【 摘 要 】

The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to construct the exact exchange-correlation potential. We analyze the successes and limitations of various types of approximations, including smooth and discontinuous functionals of the occupation, as well as symmetry-broken approaches.

【 授权许可】

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