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Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model

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Part of the following topical collections:
  1. Topical issue: Special issue in honor of Hardy Gross

Abstract

We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction using a fictitious noninteracting junction subject to an effective gate and bias potential. In this work we extend i-DFT to the time domain for the single-impurity Anderson model. By a reverse engineering procedure we extract the exchange-correlation (xc) potential and xc bias at temperatures above the Kondo temperature TK. The derivation is based on a generalization of a recent paper by Dittmann et al. [N. Dittmann et al., Phys. Rev. Lett. 120, 157701 (2018)]. Interestingly the time-dependent (TD) i-DFT potentials depend on the system’s history only through the first time-derivative of the density. We perform numerical simulations of the early transient current and investigate the role of the history dependence. We also empirically extend the history-dependent TD i-DFT potentials to temperatures below TK. For this purpose we use a recently proposed parametrization of the i-DFT potentials which yields highly accurate results in the steady state.

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Dpto. de Física de Materiales, Universidad del País Vasco UPV/EHUSan SebastiánSpain
  2. 2.IKERBASQUE, Basque Foundation for ScienceBilbaoSpain
  3. 3.Donostia International Physics Center (DIPC)San SebastiánSpain
  4. 4.Dipartimento di Fisica, Università di Roma Tor VergataRomaItaly
  5. 5.INFN, Sezione di Roma Tor VergataRomaItaly

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