Nonadiabatic Molecular Dynamics Based on Trajectories

de Carvalho, Felipe Franco; Bouduban, Marine E.F.; Curchod, Basile F.E.; Tavernelli, Ivano

doi:10.3390/e16010062

Nonadiabatic Molecular Dynamics Based on Trajectories

de Carvalho, Felipe Franco; Bouduban, Marine E.F.; Curchod, Basile F.E.; Tavernelli, Ivano

Authors

Felipe Franco de Carvalho

Marine E.F. Bouduban

Dr Basile Curchod basile.f.curchod@durham.ac.uk
Academic Visitor

Ivano Tavernelli

Abstract

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.

Citation

de Carvalho, F. F., Bouduban, M. E., Curchod, B. F., & Tavernelli, I. (2013). Nonadiabatic Molecular Dynamics Based on Trajectories. Entropy, 16(1), 62-85. https://doi.org/10.3390/e16010062

Journal Article Type	Article
Acceptance Date	Dec 16, 2013
Online Publication Date	Dec 27, 2013
Publication Date	Dec 27, 2013
Deposit Date	Nov 6, 2017
Publicly Available Date	Jun 12, 2018
Journal	Entropy
Publisher	MDPI
Peer Reviewed	Peer Reviewed
Volume	16
Issue	1
Pages	62-85
DOI	https://doi.org/10.3390/e16010062

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© 2013 by the authors; licensee MDPI, Basel, Switzerland. This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).