Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces

Chemical Science
Alexander J WhiteDmitry Mozyrsky

Abstract

Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semi-classical approximation, that is as efficient as the commonly used mean field Ehrenfest or ad hoc surface hopping methods and properly accounts for interference and decoherence effects. This novel method is an extension of Heller's thawed Gaussian wave-packet dynamics that includes coupling between potential energy surfaces. By studying several standard test problems we demonstrate that the accuracy of the method can be systematically improved while maintaining high efficiency. The method is suitable for investigating the role of quantum coherence in the non-adiabatic dynamics of many-atom molecules.

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Citations

Jan 3, 2019·The Journal of Chemical Physics·Tomislav BegušićJiří Vaníček
Nov 17, 2016·The Journal of Chemical Physics·Garrett A Meek, Benjamin G Levine
Jun 15, 2018·Nature Communications·Tammie R NelsonSergei Tretiak
Jun 13, 2017·The Journal of Physical Chemistry Letters·Tammie NelsonSergei Tretiak
Jun 18, 2017·The Journal of Physical Chemistry Letters·Seung Kyu MinE K U Gross
May 17, 2018·Chemical Reviews·Rachel Crespo-Otero, Mario Barbatti
Jan 10, 2019·The Journal of Physical Chemistry Letters·Roman BaskovDmitry Mozyrsky
Jul 26, 2019·The Journal of Physical Chemistry Letters·Dmitry A Fedorov, Benjamin G Levine

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