Towards a Description of the Kondo Effect Using Time-Dependent Density-Functional Theory

G. Stefanucci and S. Kurth
Phys. Rev. Lett. 107, 216401 – Published 14 November 2011

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. The proposed approximate functional is based on finite-temperature density-functional theory 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 density-functional theory, we resort to its time-dependent version and conclude that the suppression of the Kondo resonance must be attributed to dynamical exchange-correlation corrections.

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  • Received 19 June 2011

DOI:https://doi.org/10.1103/PhysRevLett.107.216401

© 2011 American Physical Society

Authors & Affiliations

G. Stefanucci1,2,3 and S. Kurth4,5,3

  • 1Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy
  • 2INFN, Laboratori Nazionali di Frascati, Via E. Fermi 40, 00044 Frascati, Italy
  • 3European Theoretical Spectroscopy Facility (ETSF)
  • 4Nano-Bio Spectroscopy Group, Departamento de Física de Materiales, Universidad del País Vasco UPV/EHU, Centro Física de Materiales CSIC-UPV/EHU, Avenida Tolosa 72, E-20018 San Sebastián, Spain
  • 5IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao, Spain

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Issue

Vol. 107, Iss. 21 — 18 November 2011

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