Ontology highlight
ABSTRACT:
SUBMITTER: White A
PROVIDER: S-EPMC6018303 | biostudies-literature | 2016 Aug
REPOSITORIES: biostudies-literature
Chemical science 20160425 8
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 <i>ad hoc</i> 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 b ...[more]