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research article

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

Curchod, Basile F. E.  
•
Tavernelli, Ivano  
•
Rothlisberger, Ursula  
2011
Physical Chemistry Chemical Physics

The non-relativistic quantum dynamics of nuclei and electrons is solved within the framework of quantum hydrodynamics using the adiabatic representation of the electronic states. An on-the-fly trajectory-based nonadiabatic molecular dynamics algorithm is derived, which is also able to capture nuclear quantum effects that are missing in the traditional trajectory surface hopping approach based on the independent trajectory approximation. The use of correlated trajectories produces quantum dynamics, which is in principle exact and computationally very efficient. The method is first tested on a series of model potentials and then applied to study the molecular collision of H with H2 using on-the-fly TDDFT potential energy surfaces and nonadiabatic coupling vectors.

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Type
research article
DOI
10.1039/c0cp02175j
Web of Science ID

WOS:000287041700028

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

2011

Publisher

Royal Society of Chemistry

Published in
Physical Chemistry Chemical Physics
Volume

13

Start page

3231

End page

3236

Subjects

Wave-Packet Dynamics

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Electronic-Transitions

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Grids

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
January 25, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/63334
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