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review article

Nonadiabatic Molecular Dynamics Based on Trajectories

Carvalho, De
•
Franco, Felipe
•
Bouduban, Marine E. F.
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2014
Entropy

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on quantum or classical trajectories. Among these techniques, trajectory surface hopping constitutes an interesting compromise between accuracy and efficiency for the simulation of medium-to large-scale molecular systems. This approach is, however, based on non-rigorous approximations that could compromise, in some cases, the correct description of the nonadiabatic effects under consideration and hamper a systematic improvement of the theory. With the help of an in principle exact description of nonadiabatic dynamics based on Bohmian quantum trajectories, we will investigate the origin of the main approximations in trajectory surface hopping and illustrate some of the limits of this approach by means of a few simple examples.

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Type
review article
DOI
10.3390/e16010062
Web of Science ID

WOS:000330340800004

Author(s)
Carvalho, De
Franco, Felipe
Bouduban, Marine E. F.
Curchod, Basile F. E.  
Tavernelli, Ivano  
Date Issued

2014

Publisher

MDPI AG

Published in
Entropy
Volume

16

Issue

1

Start page

62

End page

85

Subjects

nonadiabatic dynamics

•

trajectory surface hopping

•

Ehrenfest dynamics

•

Bohmian dynamics

•

Born-Oppenheimer approximation

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC  
Available on Infoscience
March 3, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/101322
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