Surface self‐diffusion constants at low temperature: Monte Carlo transition state theory with importance sampling

1984 ◽  
Vol 80 (11) ◽  
pp. 5814-5817 ◽  
Author(s):  
Arthur F. Voter ◽  
Jimmie D. Doll
Keyword(s):  
Monte Carlo ◽  
Low Temperature ◽  
Transition State ◽  
Importance Sampling ◽  
Transition State Theory ◽  
State Theory ◽  
Self Diffusion ◽  
Diffusion Constants

scholarly journals Simulations of long time scale dynamics using the dimer method

2001 ◽  
Vol 677 ◽  
Author(s):  
Graeme Henkelman ◽  
Hannes Jónsson
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Transition State ◽  
Time Scale ◽  
Transition State Theory ◽  
Kinetic Monte Carlo ◽  
Chem Phys ◽  
State Theory ◽  
Kinetic Monte Carlo Method ◽  
Long Time

We have carried out long time scale simulations where the “dimer method” [G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999)] is used to find 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 sites and a list of all possible transitions does not need to be specified beforehand. Rather, the relevant transitions are found on the y during the simulation. An application to the diffusion and island formation of Al adatoms on an Al(100) surface is presented.

scholarly journals Ion hydration: linking self-diffusion and reorientational motion to water structure

2018 ◽  
Vol 20 (8) ◽  
pp. 5909-5917 ◽  
Author(s):  
Seishi Shimizu ◽  
Nobuyuki Matubayasi
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Water Structure ◽  
State Theory ◽  
Water Dynamics ◽  
Ion Hydration ◽  
Reorientational Motion ◽  
Self Diffusion ◽  
Jump Model ◽  
Model Transition

A link between water dynamics and the “water structure” has been established through the combination of the extended jump model, transition state theory and the Kirkwood-Buff theory.

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