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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.
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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
2022-01-27 01:06:31
@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}},
}