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research article

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

Curchod, Basile F. E.  
•
Tavernelli, Ivano  
2013
Journal Of Chemical Physics

In this work, we present a complete derivation of the NonAdiabatic Bohmian DYnamics (NABDY) equations of motion. This approach naturally emerges from a transformation of the molecular time-dependent Schrodinger equation in the adiabatic representation of the electronic states. The numerical implementation of the method is discussed while simple nonadiabatic models are employed to address the accuracy of NABDY and to reveal its ability to capture nuclear quantum effects that are missed in trajectory surface hopping (TSH) due to the independent trajectory approximation. A careful comparison of the correlated, NABDY, and the uncorrelated, TSH, propagation is also given together with a description of the main approximations and assumptions underlying the "derivation" of a nonadiabatic molecular dynamics scheme based on classical trajectories. (C) 2013 AIP Publishing LLC.

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Type
research article
DOI
10.1063/1.4803835
Web of Science ID

WOS:000319290800017

Author(s)
Curchod, Basile F. E.  
Tavernelli, Ivano  
Date Issued

2013

Publisher

Amer Inst Physics

Published in
Journal Of Chemical Physics
Volume

138

Issue

18

Article Number

184112

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC  
Available on Infoscience
October 1, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/95371
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