Perspective: Computer simulations of long time dynamics
نویسندگان
چکیده
منابع مشابه
Simulations of long time scale dynamics using the dimer method
We have carried out long time scale simulations where the \dimer method" [G. Henkelman and H. J onsson, J. Chem. Phys. 111, 7010 (1999)] is used to nd the mechanism and estimate the rate of transitions within harmonic transition state theory and time is evolved by using the kinetic Monte Carlo method. Unlike traditional applications of kinetic Monte Carlo, the atoms are not assigned to lattice ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4940794