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Mean square displacements with error estimates from non-equidistant time-step kinetic Monte Carlo simulations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. Uppsala University, Sweden.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. Uppsala University, Sweden.
2015 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 191, 119-124 p.Article in journal (Refereed) Published
Abstract [en]

We present a method to calculate mean square displacements (MSD) with error estimates from kinetic Monte Carlo (KMC) simulations of diffusion processes with non-equidistant time-steps. An analytical solution for estimating the errors is presented for the special case of one moving particle at fixed rate constant. The method is generalized to an efficient computational algorithm that can handle any number of moving particles or different rates in the simulated system. We show with examples that the proposed method gives the correct statistical error when the MSD curve describes pure Brownian motion and can otherwise be used as an upper bound for the true error.

Place, publisher, year, edition, pages
2015. Vol. 191, 119-124 p.
Keyword [en]
KMC, Kinetic, Monte Carlo, Diffusion, Simulation, Errors, Mean square displacement, MSD
National Category
Computer and Information Science
Identifiers
URN: urn:nbn:se:kth:diva-171665DOI: 10.1016/j.cpc.2015.02.006ISI: 000353083800012Scopus ID: 2-s2.0-84933280559OAI: oai:DiVA.org:kth-171665DiVA: diva2:846078
Funder
Swedish Energy AgencySwedish Research CouncilCarl Tryggers foundation
Note

QC 20150814

Available from: 2015-08-14 Created: 2015-08-05 Last updated: 2017-12-04Bibliographically approved

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