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Time-dependent quantum transport: A practical scheme using density functional theory

Kurth, S; Stefanucci, Gianluca LU ; Almbladh, Carl-Olof LU ; Rubio, A and Gross, EKU (2005) In Physical Review B (Condensed Matter and Materials Physics) 72(3).
Abstract
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density functional theory. Within this approach all the response properties of a system are determined from the time propagation of the set of "occupied" Kohn-Sham orbitals under the influence of the external bias. This central idea is combined with an open-boundary description of the geometry of the system that is divided into three regions: left/right leads and the device region ("real simulation region"). We have derived a general scheme to extract the set of initial states in the device region that will be propagated in time with proper transparent boundary-condition at the device/lead interface. This is possible due... (More)
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density functional theory. Within this approach all the response properties of a system are determined from the time propagation of the set of "occupied" Kohn-Sham orbitals under the influence of the external bias. This central idea is combined with an open-boundary description of the geometry of the system that is divided into three regions: left/right leads and the device region ("real simulation region"). We have derived a general scheme to extract the set of initial states in the device region that will be propagated in time with proper transparent boundary-condition at the device/lead interface. This is possible due to a new modified Crank-Nicholson algorithm that allows an efficient time-propagation of open quantum systems. We illustrate the method in one-dimensional model systems as a first step towards a full first-principles implementation. In particular we show how a stationary current develops in the system independent of the transient-current history upon application of the bias. The present work is ideally suited to study ac transport and photon-induced charge-injection. Although the implementation has been done assuming clamped ions, we discuss how it can be extended to include dissipation due to electron-phonon coupling through the combined simulation of the electron-ion dynamics as well as electron-electron correlations. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
72
issue
3
publisher
American Physical Society
external identifiers
  • wos:000230890200107
  • scopus:33749158817
ISSN
1098-0121
DOI
10.1103/PhysRevB.72.035308
language
English
LU publication?
yes
id
46f94d14-7573-4c24-93f7-ac16baca7b1d (old id 231358)
date added to LUP
2007-09-28 12:13:17
date last changed
2017-11-12 03:53:59
@article{46f94d14-7573-4c24-93f7-ac16baca7b1d,
  abstract     = {We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density functional theory. Within this approach all the response properties of a system are determined from the time propagation of the set of "occupied" Kohn-Sham orbitals under the influence of the external bias. This central idea is combined with an open-boundary description of the geometry of the system that is divided into three regions: left/right leads and the device region ("real simulation region"). We have derived a general scheme to extract the set of initial states in the device region that will be propagated in time with proper transparent boundary-condition at the device/lead interface. This is possible due to a new modified Crank-Nicholson algorithm that allows an efficient time-propagation of open quantum systems. We illustrate the method in one-dimensional model systems as a first step towards a full first-principles implementation. In particular we show how a stationary current develops in the system independent of the transient-current history upon application of the bias. The present work is ideally suited to study ac transport and photon-induced charge-injection. Although the implementation has been done assuming clamped ions, we discuss how it can be extended to include dissipation due to electron-phonon coupling through the combined simulation of the electron-ion dynamics as well as electron-electron correlations.},
  author       = {Kurth, S and Stefanucci, Gianluca and Almbladh, Carl-Olof and Rubio, A and Gross, EKU},
  issn         = {1098-0121},
  language     = {eng},
  number       = {3},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Time-dependent quantum transport: A practical scheme using density functional theory},
  url          = {http://dx.doi.org/10.1103/PhysRevB.72.035308},
  volume       = {72},
  year         = {2005},
}