A general method for implementing vibrationally adiabatic mixed quantum-classical simulations
نویسندگان
چکیده
منابع مشابه
A general method for implementing vibrationally adiabatic mixed quantum-classical simulations
An approach for carrying out vibrationally adiabatic mixed quantum-classical molecular dynamics simulations is presented. An appropriate integration scheme is described for the vibrationally adiabatic equations of motion of a diatomic solute in a monatomic solvent and an approach for calculating the adiabatic energy levels is presented. Specifically, an iterative Lanczos algorithm with full reo...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2003
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1528891