Centroid-based methods for calculating quantum reaction rate constants: Centroid sampling versus centroid dynamics
نویسندگان
چکیده
منابع مشابه
The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics
Numerical algorithms are developed for the centroid molecular dynamics (centroid MD) method to calculate dynamical time correlation functions for general many-body quantum systems. Approaches based on the normal mode path integral molecular dynamics and staging path integral Monte Carlo methods are described to carry out a direct calculation of the force on the centroid variables in the centroi...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2002
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1445120