Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems

Martínez Sáez, Enrique and Marian, Jaime and Kalos, Malvin and Perlado Martín, José Manuel (2008). Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems. "Journal of Computational Physics", v. 227 (n. 8); pp. 3804-3823. ISSN 0021-9991. https://doi.org/10.1016/j.jcp.2007.11.045.

Description

Title: Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems
Author/s:
  • Martínez Sáez, Enrique
  • Marian, Jaime
  • Kalos, Malvin
  • Perlado Martín, José Manuel
Item Type: Article
Título de Revista/Publicación: Journal of Computational Physics
Date: April 2008
ISSN: 0021-9991
Volume: 227
Subjects:
Freetext Keywords: Kinetic Monte Carlo; parallel computing; diffusion; scalability
Faculty: E.T.S.I. Industriales (UPM)
Department: Ingeniería Nuclear [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

A novel parallel kinetic Monte Carlo (kMC) algorithm formulated on the basis of perfect time synchronicity is presented. The algorithm is intended as a generalization of the standard n-fold kMC method, and is trivially implemented in parallel architectures. In its present form, the algorithm is not rigorous in the sense that boundary conflicts are ignored. We demonstrate, however, that, in their absence, or if they were correctly accounted for, our algorithm solves the same master equation as the serial method. We test the validity and parallel performance of the method by solving several pure diffusion problems (i.e. with no particle interactions) with known analytical solution. We also study diffusion-reaction systems with known asymptotic behavior and find that, for large systems with interaction radii smaller than the typical diffusion length, boundary conflicts are negligible and do not affect the global kinetic evolution, which is seen to agree with the expected analytical behavior. Our method is a controlled approximation in the sense that the error incurred by ignoring boundary conflicts can be quantified intrinsically, during the course of a simulation, and decreased arbitrarily (controlled) by modifying a few problem-dependent simulation parameters.

More information

Item ID: 2688
DC Identifier: http://oa.upm.es/2688/
OAI Identifier: oai:oa.upm.es:2688
DOI: 10.1016/j.jcp.2007.11.045
Official URL: http://www.elsevier.com/wps/find/journaldescription.cws_home/622866/description#description
Deposited by: Memoria Investigacion
Deposited on: 24 Mar 2010 11:45
Last Modified: 06 Sep 2017 16:45
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