A rigorous sequential update strategy for parallel kinetic Monte Carlo simulation

DOI10.1016/J.CPC.2014.05.024MaRDI QIDQ525848zbMATH OpenOpenAlexFDO

Authors Jerome P. Nilmeier, Jaime Marian

Publication date 5 May 2017

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1403.4674

zbMATH Keywords

stochastic simulationkinetic Monte Carloparallel computing algorithmssequential updates

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Parallel numerical computation (65Y05)

Abstract: The kinetic Monte Carlo (kMC) method is used in many scientific fields in applications involving rare-event transitions. Due to its discrete stochastic nature, efforts to parallelize kMC approaches often produce unbalanced time evolutions requiring complex implementations to ensure correct statistics. In the context of parallel kMC, the sequential update technique has shown promise by generating high quality distributions with high relative efficiencies for short-range systems. In this work, we provide an extension of the sequential update method in a parallel context that rigorously obeys detailed balance, which guarantees exact equilibrium statistics for all parallelization settings. Our approach also preserves nonequilibrium dynamics with minimal error for many parallelization settings, and can be used to achieve highly precise sampling.

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Cited in

(7)

• Hybrid asynchronous algorithm for parallel kinetic Monte Carlo simulations of thin film growth
• A parellel implementation of kinetic Monte Carlo simulation for vacancy transition
• Reliable kinetic Monte Carlo simulation based on random set sampling
• scientific article; zbMATH DE number 5981058 (Why is no real title available?)
• Hierarchical fractional-step approximations and parallel kinetic Monte Carlo algorithms
• Massively parallel kinetic Monte Carlo simulations of charge carrier transport in organic semiconductors
• Information criteria for quantifying loss of reversibility in parallelized KMC

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