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Building a kinetic Monte Carlo model with a chosen accuracy

DSpace at IIT Bombay

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Title Building a kinetic Monte Carlo model with a chosen accuracy
 
Creator BHUTE, VJ
CHATTERJEE, A
 
Subject COUPLED CHEMICAL-REACTIONS
CLUSTER-EXPANSION MODEL
INFREQUENT EVENTS
MOLECULAR-DYNAMICS
ENERGY LANDSCAPES
SIMULATION
 
Description 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. (C) 2013 AIP Publishing LLC.
 
Publisher AMER INST PHYSICS
 
Date 2014-10-17T04:36:02Z
2014-10-17T04:36:02Z
2013
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 138(24)
http://dx.doi.org/10.1063/1.4812319
http://dspace.library.iitb.ac.in/jspui/handle/100/15964
 
Language en