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Uncertainty quantification of Kinetic Monte Carlo models constructed on-the-fly using molecular dynamics

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Abstract

Kinetic Monte Carlo (KMC) models of complex materials and biomolecules are increasingly being constructed using molecular dynamics (MD). A KMC model contains a catalog of states and kinetic pathways, which enables study of the dynamics. The completeness of the catalog is crucial to the model accuracy and is linked to the quality of the MD data used for model construction. Therefore, quantifying the uncertainty due to missing states and pathways is important. A review on computational procedures available for on-the-fly KMC model construction using MD, uncertainty measurement, and algorithms for guiding further MD sampling in an accelerated manner is presented.

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Acknowledgments

The author acknowledges the support from Science and Engineering Research Board, Department of Science and Technology Grant No. SB/S3/CE/022/2014 and Indian National Science Academy Grant No. SP/YSP/120/2015/307.

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Authors and Affiliations

  1. Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai, 400076, India

    Abhijit Chatterjee

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  1. Abhijit Chatterjee
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Correspondence to Abhijit Chatterjee.

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The supplementary material for this article can be found at {rs|https://doi.org/10.1557/mrc.2018.93|url|}

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Chatterjee, A. Uncertainty quantification of Kinetic Monte Carlo models constructed on-the-fly using molecular dynamics. MRS Communications 8, 850–857 (2018). https://doi.org/10.1557/mrc.2018.93

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