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Mean square displacements with error estimates from non-equidistant time-step kinetic Monte Carlo simulations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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
Physical Sciences Computer Science
Identifiers
URN: urn:nbn:se:uu:diva-252958DOI: 10.1016/j.cpc.2015.02.006ISI: 000353083800012OAI: oai:DiVA.org:uu-252958DiVA: diva2:812823
Available from: 2015-05-20 Created: 2015-05-18 Last updated: 2017-12-04Bibliographically approved

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Leetmaa, MikaelSkorodumova, Natalia V.

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