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arXiv · 1106.3728

Towards a description of the Kondo effect using time-dependent density functional theory

G. Stefanucci·S. Kurth
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Abstract

We demonstrate that the zero-temperature conductance of the Anderson model can be calculated within the Landauer formalism combined with static density functional theory (DFT). The proposed approximate functional is based on finite-temperature DFT and yields the exact Kohn-Sham potential at the particle-hole symmetric point. Furthermore, in the limit of zero temperature it correctly exhibits a derivative discontinuity which is shown to be essential to reproduce the conductance plateau. On the other hand, at the Kondo temperature the exact Kohn-Sham conductance overestimates the real one by an order of magnitude. To understand the failure of DFT we resort to its time-dependent version and conclude that the suppression of the Kondo resonance with increasing temperature must be attibuted to dynamical exchange-correlation corrections.

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G. Stefanucci, S. Kurth. 2011-11-22. Towards a description of the Kondo effect using time-dependent density functional theory. https://doi.org/10.1103/physrevlett.107.216401

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