Nonequilibrium Anderson model made simple with density functional theory

Abstract

The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the steady current and density at the impurity, and it requires the knowledge of the exchange-correlation (xc) bias and on-site potential (gate). In this work we construct an approximation for both quantities which is accurate in a wide range of temperatures, gates and biases, thus providing a simple and unifying framework to calculate the differential conductance at negligible computational cost in different regimes. Our results mark a substantial advance for DFT and may inform the construction of functionals applicable to other correlated systems.

5 pages, 4 figures

References in corpus (10)

• Diagrammatic Monte Carlo simulation of non-equilibrium systems
• Real-time simulations of nonequilibrium transport in the single-impurity Anderson model
• Strong correlation in Kohn-Sham density functional theory
• Exact ground state density functional theory for impurity models coupled to external reservoirs and transport calculations
• Steady-State Density Functional Theory for Finite Bias Conductances
• Origin of static and dynamic steps in exact Kohn-Sham potentials
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