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

Alexander White, Sergei Tretiak, Dmitry Mozyrsky

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4905-4911
Number of pages7
JournalChemical Science
Volume7
Issue number8
DOIs
Publication statusPublished - 2016
Externally publishedYes

Fingerprint

Dive into the research topics of 'Coupled wave-packets for non-adiabatic molecular dynamics: A generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces'. Together they form a unique fingerprint.

Cite this