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Accuracy of a Markov state model generated by searching for basin escape pathways.

Published version
Peer-reviewed

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Type

Article

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Authors

Bhute, Vijesh J 
Chatterjee, Abhijit 

Abstract

Markov state models (MSMs) are employed extensively in literature with the kinetic Monte Carlo (KMC) method for studying state-to-state dynamics in a wide range of material systems. A MSM contains a list of atomic processes and their rate constants for different states of the system. In many situations, only few of the possible atomic processes are included in the MSM. The use of an incomplete MSM with the KMC method can lead to an error in the dynamics. In this work, we develop an error measure to assess the accuracy of a MSM generated using dynamical basin escape pathway searches. We show that the error associated with an incomplete MSM depends on the rate constants missing from the MSM. A procedure to estimate the missing rate constants is developed. We demonstrate our approach using some examples.

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Keywords

0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics

Journal Title

Journal of Chemical Physics

Conference Name

Journal ISSN

1089-7690
1089-7690

Volume Title

138

Publisher

American Institute of Physics
Sponsorship
A.C. acknowledges support from BRNS Young Scientist Award from Department of Atomic Energy (DAE-BRNS) No. 2011/36/43-BRNS/1975.