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

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 $T_{\mathrm{K}}$. 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 $T_{\mathrm{K}}$. For this purpose we use a recently proposed parametrization of the i-DFT potentials which yields highly accurate results in the steady state.

7 pages, 4 figures

References in corpus (6)

• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• Strong correlation in Kohn-Sham density functional theory
• Many-body spectral functions from steady state density functional theory
• Non-Adiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density Functional Theory
• Solving lattice density functionals close to the Mott regime
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Cited by in corpus (7)

• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Five approaches to exact open-system dynamics: Complete positivity, divisibility and time-dependent observables
• Projected site-occupation embedding theory
• Transient dynamics in interacting nanojunctions within self-consistent perturbation theory
• A Snapshot of Time-Dependent Density-Functional Theory
• Steady-state density functional theory for thermoelectric effects
• Dynamics of the Anderson impurity model: benchmarking a non-adiabatic exchange-correlation potential in time-dependent density functional theory