Kondo effect given exactly by density functional theory

Justin P. Bergfield; Zhenfei Liu; Kieron Burke; Charles A. Stafford

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arXiv · 1106.3104

Kondo effect given exactly by density functional theory

Justin P. Bergfield·Zhenfei Liu·Kieron Burke·Charles A. Stafford

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Abstract

Transport through an Anderson junction (two macroscopic electrodes coupled to an Anderson impurity) is dominated by a Kondo peak in the spectral function at zero temperature. The exact single-particle Kohn-Sham potential of density functional theory reproduces the linear transport exactly, despite the lack of a Kondo peak in its spectral function. Using Bethe ansatz techniques, we calculate this potential exactly for all coupling strengths, including the cross-over from mean-field behavior to charge quantization caused by the derivative discontinuity. A simple and accurate interpolation formula is also given.

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Justin P. Bergfield, Zhenfei Liu, Kieron Burke, Charles A. Stafford. 2011-08-03. Kondo effect given exactly by density functional theory. https://arxiv.org/abs/1106.3104

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