Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture
نویسندگان
چکیده
منابع مشابه
Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.
The non-relativistic quantum dynamics of nuclei and electrons is solved within the framework of quantum hydrodynamics using the adiabatic representation of the electronic states. An on-the-fly trajectory-based nonadiabatic molecular dynamics algorithm is derived, which is also able to capture nuclear quantum effects that are missing in the traditional trajectory surface hopping approach based o...
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ژورنال
عنوان ژورنال: AIP Advances
سال: 2014
ISSN: 2158-3226
DOI: 10.1063/1.4891821