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

Karlsson, Daniel and Verdozzi, Claudio LU (2016) In Journal of Physics: Conference Series 696(1).
Abstract

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... (More)

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.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physics: Conference Series
volume
696
issue
1
publisher
IOP Publishing
external identifiers
  • Scopus:84964892314
ISSN
1742-6588
DOI
10.1088/1742-6596/696/1/012018
language
English
LU publication?
yes
id
0e4a3a2b-29cd-424c-a563-c801fd86428b
date added to LUP
2016-10-03 10:19:18
date last changed
2017-01-01 08:35:41
@article{0e4a3a2b-29cd-424c-a563-c801fd86428b,
  abstract     = {<p>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.</p>},
  articleno    = {012018},
  author       = {Karlsson, Daniel and Verdozzi, Claudio},
  issn         = {1742-6588},
  language     = {eng},
  month        = {04},
  number       = {1},
  publisher    = {IOP Publishing},
  series       = {Journal of Physics: Conference Series},
  title        = {Effective bias and potentials in steady-state quantum transport : A NEGF reverse-engineering study},
  url          = {http://dx.doi.org/10.1088/1742-6596/696/1/012018},
  volume       = {696},
  year         = {2016},
}