On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections
Abstract:The ‘on-the-fly’ version of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (SQC/MM) is implemented to study the nonadiabatic dynamics at conical intersections of polyatomic systems. The current ‘on-the-fly’ implementation of the SQC/MM method is based on the adiabatic representation and the dressed momentum. To include the zero-point energy (ZPE) correction of the electronic mapping variables, we employed both the γ-adjusted and γ-fixed approaches. Nonadiabatic dy… Show more
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