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Classical nuclear motion in quantum transport

Verdozzi, Claudio LU ; Stefanucci, Gianluca LU and Almbladh, Carl-Olof LU (2006) In Physical Review Letters 97(4).
Abstract
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results provide the first example of current-induced molecular desorption as obtained from a full time-dependent approach and suggest the use of ac biases as a way to tailor electromigration. They also show the importance of nonadiabatic effects for ultrafast phenomena in nanodevices.
Please use this url to cite or link to this publication:
author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review Letters
volume
97
issue
4
publisher
American Physical Society
external identifiers
  • wos:000239377500050
  • scopus:33746614865
ISSN
1079-7114
DOI
10.1103/PhysRevLett.97.046603
language
English
LU publication?
yes
id
9191b17c-f8da-4d26-9e89-41c3fdcc8573 (old id 399355)
date added to LUP
2016-04-01 12:15:36
date last changed
2021-03-24 05:40:12
@article{9191b17c-f8da-4d26-9e89-41c3fdcc8573,
  abstract     = {An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results provide the first example of current-induced molecular desorption as obtained from a full time-dependent approach and suggest the use of ac biases as a way to tailor electromigration. They also show the importance of nonadiabatic effects for ultrafast phenomena in nanodevices.},
  author       = {Verdozzi, Claudio and Stefanucci, Gianluca and Almbladh, Carl-Olof},
  issn         = {1079-7114},
  language     = {eng},
  number       = {4},
  publisher    = {American Physical Society},
  series       = {Physical Review Letters},
  title        = {Classical nuclear motion in quantum transport},
  url          = {http://dx.doi.org/10.1103/PhysRevLett.97.046603},
  doi          = {10.1103/PhysRevLett.97.046603},
  volume       = {97},
  year         = {2006},
}