Building a kinetic Monte Carlo model with a chosen accuracy

被引：14

作者：

Bhute, Vijesh J. ^{[1
]}

Chatterjee, Abhijit ^{[1
,2
]}

机构：

[1] Indian Inst Technol, Dept Chem Engn, Kanpur 208016, Uttar Pradesh, India

[2] Indian Inst Technol, Dept Chem Engn, Bombay 400076, Maharashtra, India

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 24期

关键词：

CLUSTER-EXPANSION MODEL; MOLECULAR-DYNAMICS; ENERGY LANDSCAPES; SIMULATION;

D O I：

10.1063/1.4812319

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：10

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