Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model

A.-M. Uimonen, E. Khosravi, A. Stan, G. Stefanucci, S. Kurth, R. van Leeuwen, and E. K. U. Gross
Phys. Rev. B 84, 115103 – Published 9 September 2011

Abstract

We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and T-matrix levels as well as within a time-dependent density functional (TDDFT) scheme based on the adiabatic Bethe-ansatz local density approximation (ABALDA) for the exchange-correlation potential. The Anderson model is driven out of equilibrium by applying a bias to the leads, and its nonequilibrium dynamics is determined by real-time propagation. The time-dependent currents and densities are compared to benchmark results obtained with the time-dependent density matrix renormalization group (tDMRG) method. Many-body perturbation theory beyond HF gives results in close agreement with tDMRG, especially within the 2B approximation. We find that the TDDFT approach with the ABALDA approximation produces accurate results for the densities on the impurity site, but overestimates the currents. This problem is found to have its origin in an overestimation of the lead densities, which indicates that the exchange-correlation potential must attain nonzero values in the leads.

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  • Received 16 May 2011

DOI:https://doi.org/10.1103/PhysRevB.84.115103

©2011 American Physical Society

Authors & Affiliations

A.-M. Uimonen1,2, E. Khosravi2,3, A. Stan1,2, G. Stefanucci2,4,5, S. Kurth2,6,7, R. van Leeuwen1,2, and E. K. U. Gross2,3

  • 1Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland
  • 2European Theoretical Spectroscopy Facility (ETSF), Louvain-la Neuve, Belgium
  • 3Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, DE-06120 Halle, Germany
  • 4Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, IT-00133 Rome, Italy
  • 5INFN, Laboratori Nazionali di Frascati, Via E. Fermi 40, IT-00044 Frascati, Italy
  • 6Nano-Bio Spectroscopy Group, Departamento de Física de Materiales, Universidad del País Vasco UPV/EHU, Centro Física de Materiales CSIC-UPV/EHU, Avenida de Tolosa 72, ES-20018 San Sebastián, Spain
  • 7IKERBASQUE, Basque Foundation for Science, ES-48011 Bilbao, Spain

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Issue

Vol. 84, Iss. 11 — 15 September 2011

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