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

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

2011-06-19

arxiv.org/abs/1106.3728v2

Phys. Rev. Lett. 107, 216401 (2011)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 3 figures

Scientific paper

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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