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

Stefan Kurth () and Gianluca Stefanucci
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Stefan Kurth: Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Dpto. de Física de Materiales, Universidad del País Vasco UPV/EHU
Gianluca Stefanucci: Dipartimento di Fisica, Università di Roma Tor Vergata

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 6, 1-7

Abstract: 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.

Date: 2018
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DOI: 10.1140/epjb/e2018-90162-1

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