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An exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green's functions

Stefanucci, Gianluca LU and Almbladh, Carl-Olof LU (2006) Progress in Nonequilibrium Green's Functions III 35(1). 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
and
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
keywords
ab initio theory, nonequilibrium Green's functions, time-dependent density functional theory, steady-state current, electron-electron scatterings, dephasing mechanism, quantum transport, electrodes, Landauer-like formula
host publication
Journal of Physics: Conference Series
volume
35
issue
1
pages
17 - 24
publisher
IOP Publishing
conference name
Progress in Nonequilibrium Green's Functions III
conference location
Kiel, Germany
conference dates
2005-08-22 - 2005-08-26
external identifiers
  • wos:000238978100002
  • scopus:33646515796
ISSN
1742-6588
1742-6596
DOI
10.1088/1742-6596/35/1/002
language
English
LU publication?
yes
id
e68fdb53-1b3b-4603-b824-c693dbf46e32 (old id 617131)
date added to LUP
2016-04-01 12:25:09
date last changed
2021-02-18 01:33:27
@inproceedings{e68fdb53-1b3b-4603-b824-c693dbf46e32,
  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},
  booktitle    = {Journal of Physics: Conference Series},
  issn         = {1742-6588},
  language     = {eng},
  number       = {1},
  pages        = {17--24},
  publisher    = {IOP Publishing},
  title        = {An exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green's functions},
  url          = {http://dx.doi.org/10.1088/1742-6596/35/1/002},
  doi          = {10.1088/1742-6596/35/1/002},
  volume       = {35},
  year         = {2006},
}