Accuracy of density functionals for molecular electronics: The Anderson junction

Zhen-Fei Liu, Justin P. Bergfield, Kieron Burke, and Charles A. Stafford
Phys. Rev. B 85, 155117 – Published 9 April 2012

Abstract

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.

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  • Received 5 January 2012

DOI:https://doi.org/10.1103/PhysRevB.85.155117

©2012 American Physical Society

Authors & Affiliations

Zhen-Fei Liu, Justin P. Bergfield, and Kieron Burke

  • Department of Chemistry and Department of Physics, University of California, Irvine, California 92697, USA

Charles A. Stafford

  • Department of Physics, University of Arizona, 1118 East Fourth Street, Tucson, Arizona 85721, USA

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Issue

Vol. 85, Iss. 15 — 15 April 2012

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