Building a kinetic Monte Carlo model with a chosen accuracy.
Journal of Chemical Physics
American Institute of Physics
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Bhute, V., & Chatterjee, A. (2013). Building a kinetic Monte Carlo model with a chosen accuracy.. Journal of Chemical Physics, 138 (24), 244112-244112. https://doi.org/10.1063/1.4812319
The kinetic Monte Carlo (KMC) method is a popular modeling approach for reaching large materials length and time scales. The KMC dynamics is erroneous when atomic processes that are relevant to the dynamics are missing from the KMC model. Recently, we had developed for the first time an error measure for KMC in Bhute and Chatterjee [J. Chem. Phys. 138, 084103 (2013)]. The error measure, which is given in terms of the probability that a missing process will be selected in the correct dynamics, requires estimation of the missing rate. In this work, we present an improved procedure for estimating the missing rate. The estimate found using the new procedure is within an order of magnitude of the correct missing rate, unlike our previous approach where the estimate was larger by orders of magnitude. This enables one to find the error in the KMC model more accurately. In addition, we find the time for which the KMC model can be used before a maximum error in the dynamics has been reached.
Algorithms, Kinetics, Molecular Dynamics Simulation, Monte Carlo Method
External DOI: https://doi.org/10.1063/1.4812319
This record's URL: https://www.repository.cam.ac.uk/handle/1810/293570