Simulations of long time scale dynamics using the dimer method
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: MRS Proceedings
سال: 2001
ISSN: 0272-9172,1946-4274
DOI: 10.1557/proc-677-aa8.1