Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics
نویسندگان
چکیده
منابع مشابه
Semiclassical initial value representation for electronically nonadiabatic molecular dynamics
The semiclassical initial value representation ~SC-IVR!, which has recently seen a great deal of interest for treating nuclear dynamics on a single potential energy surface, is generalized to be able to describe electronically nonadiabatic ~i.e., multisurface! processes. The essential idea is a quantization of the classical electron-nuclear Hamiltonian of Meyer and Miller @J. Chem. Phys. 70, 32...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b01267