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

European Physical Journal B 91, 118 (2018)

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

S. Kurth, G. Stefanucci

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 T K . The derivation is based on a generalization of a recent paper by Dittmann et al. [arXiv:1706.04547]. 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 T K . For this purpose we use a recently proposed parametrization of the i-DFT potentials which yields highly accurate results in the steady state.

Additional Information

Doi
http://dx.doi.org/10.1140/epjb/e2018-90162-1
arxiv
http://arxiv.org/abs/1803.03244

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