Effective bias and potentials in steady-state quantum transport : A NEGF reverse-engineering study
Karlsson, D., & Verdozzi, C. (2016). Effective bias and potentials in steady-state quantum transport : A NEGF reverse-engineering study. In Progress in Non-equilibrium Green’s Functions (PNGF VI) (Article 012018). Institute of Physics Publishing Ltd.. Journal of Physics: Conference Series, 696. https://doi.org/10.1088/1742-6596/696/1/012018
Published inJournal of Physics: Conference Series
© Published under licence by IOP Publishing Ltd. This is an open access article distributed under the terms of the Creative Commons Attribution (CC BY) licence.
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-functionaltheory 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 densityfunctional-theory based approaches to quantum transport. ...
PublisherInstitute of Physics Publishing Ltd.
ConferenceProgress in Non-equilibrium Green's Functions
Is part of publicationProgress in Non-equilibrium Green’s Functions (PNGF VI)
Publication in research information system
MetadataShow full item record
Except where otherwise noted, this item's license is described as © Published under licence by IOP Publishing Ltd. This is an open access article distributed under the terms of the Creative Commons Attribution (CC BY) licence.
Showing items with similar title or keywords.
Tuovinen, Riku (University of Jyväskylä, 2016)A time-dependent extension to the Landauer–Büttiker approach to study transient quantum transport in arbitrary junctions composed of leads and conducting devices is developed. The nonequilibrium Green’s function approach ...
A many-body approach to transport in quantum systems : From the transient regime to the stationary state Ridley, Michael; Talarico, N. Walter; Karlsson, Daniel; Lo Gullo, Nicola; Tuovinen, Riku (IOP Publishing, 2022)We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can ...
Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory Ruggenthaler, Michael; Penz, Markus; van Leeuwen, Robert (Institute of Physics Publishing Ltd.; Institute of Physics, 2015)In this work we review the mapping from densities to potentials in quantum mechanics, which is the basic building block of time-dependent density-functional theory and the Kohn–Sham construction. We first present detailed ...
Kauttonen, Janne (University of Jyväskylä, 2012)In this Thesis, transport in complex nonequilibrium many-particle systems is studied using numerical master equation approach and Monte Carlo simulations. We focus on the transport of the center-of-mass of deformable ...
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials Melander, Marko; Kuisma, Mikael; Christensen, Thorbjørn Erik Køppen; Honkala, Karoliina (AIP Publishing LLC, 2019)Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems, but modeling such interfaces at the atomic level presents a serious challenge and approaches beyond standard ...