Advanced

n exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green’s functions

Stefanucci, Gianluca and Almbladh, Carl-Olof LU (2006) In ournal of Physics Conference Series 35. p.17-24
Abstract
We present an exact ab initio theory for describing the motion of interacting electrons through nanoscopic constrictions. Our theory is based on time-dependent density functional theory (TDDFT) and nonequilibrium Green functions. We consider the system electrode-device-electrode initially contacted and in equilibrium, therefore the scheme is thermodynamically consistent. Besides the steady-state responses one can also calculate physical dynamical responses. We show that the steady-state current results from a dephasing mechanism provided the electrodes are macroscopic and the device is finite. In the d.c. case, we obtain a Landauer-like formula when the effective potential of TDDFT is uniform deep inside the electrodes.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
ournal of Physics Conference Series
volume
35
pages
17 - 24
language
English
LU publication?
yes
id
eed11dda-329d-4be7-b00a-b9cc8b549c8e (old id 8774389)
date added to LUP
2016-02-27 00:54:38
date last changed
2016-04-16 11:01:43
@article{eed11dda-329d-4be7-b00a-b9cc8b549c8e,
  abstract     = {We present an exact ab initio theory for describing the motion of interacting electrons through nanoscopic constrictions. Our theory is based on time-dependent density functional theory (TDDFT) and nonequilibrium Green functions. We consider the system electrode-device-electrode initially contacted and in equilibrium, therefore the scheme is thermodynamically consistent. Besides the steady-state responses one can also calculate physical dynamical responses. We show that the steady-state current results from a dephasing mechanism provided the electrodes are macroscopic and the device is finite. In the d.c. case, we obtain a Landauer-like formula when the effective potential of TDDFT is uniform deep inside the electrodes.},
  author       = {Stefanucci, Gianluca and Almbladh, Carl-Olof},
  language     = {eng},
  pages        = {17--24},
  series       = {ournal of Physics Conference Series},
  title        = {n exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green’s functions},
  volume       = {35},
  year         = {2006},
}