Time-dependent quantum transport: A practical scheme using density functional theory
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/231358
- author
- Kurth, S ; Stefanucci, Gianluca LU ; Almbladh, Carl-Olof LU ; Rubio, A and Gross, EKU
- organization
- publishing date
- 2005
- 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
- 2016-04-01 15:53:27
- date last changed
- 2022-03-22 06:54:57
@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}}, doi = {{10.1103/PhysRevB.72.035308}}, volume = {{72}}, year = {{2005}}, }