Steady-State Density Functional Theory for Finite Bias Conductances

Abstract

In the framework of density functional theory a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the {\em steady current} as basic variables. We prove that, in a finite window around zero bias, there is a one-to-one map between the basic variables and both local potential on as well as bias across the junction. The resulting Kohn-Sham system features two exchange-correlation (xc) potentials, a local xc potential and an xc contribution to the bias. For weakly coupled junctions the xc potentials exhibit steps in the density-current plane which are shown to be crucial to describe the Coulomb blockade diamonds. At small currents these steps emerge as the equilibrium xc discontinuity bifurcates. The formalism is applied to a model benzene junction, finding perfect agreement with the orthodox theory of Coulomb blockade.

7 pages, 4 figures

References in corpus (5)

• Time-dependent density-functional theory for open systems
• Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems
• Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
• Exact ground state density functional theory for impurity models coupled to external reservoirs and transport calculations
• Density functional description of Coulomb blockade: Adiabatic or dynamic exchange-correlation?

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