Effective bias and potentials in steady-state quantum transport: A NEGF reverse-engineering study

Daniel Karlsson, Claudio Verdozzi

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review


Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state reverse-engineering procedure, the effective potential and bias which reproduce such densities and currents in a non-interacting system have been determined. The role of the effective bias is characterised with the aid of the so-called exchange-correlation bias, recently introduced in a steady-state density-functional- theory formulation for partitioned systems. We find that the effective bias (or, equivalently, the exchange-correlation bias) depends strongly on the interaction strength and the length of the central (chain) region. Moreover, it is rather sensitive to the level of many-body approximation used. Our study shows the importance of the effective/exchange-correlation bias out of equilibrium, thereby offering hints on how to improve the description of density- functional-theory based approaches to quantum transport.

TidskriftJournal of Physics: Conference Series
StatusPublished - 2016 apr. 12

Ämnesklassifikation (UKÄ)

  • Den kondenserade materiens fysik


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