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review article

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Curchod, Basile F. E.  
•
Penfold, Thomas J.  
•
Rothlisberger, Ursula  
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2013
Central European Journal Of Physics

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

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Type
review article
DOI
10.2478/s11534-013-0321-2
Web of Science ID

WOS:000327496300002

Author(s)
Curchod, Basile F. E.  
Penfold, Thomas J.  
Rothlisberger, Ursula  
Tavernelli, Ivano  
Date Issued

2013

Publisher

Versita

Published in
Central European Journal Of Physics
Volume

11

Issue

9

Start page

1059

End page

1065

Subjects

nonadiabatic dynamics

•

time-dependent density functional theory

•

excited state

•

ab initio molecular dynamics

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
January 9, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/99381
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