Fast electrostatic solvers for kinetic Monte Carlo simulations

William Robert Saunders,James Grant,Eike Hermann Müller,Ian Thompson

Journal of Computational Physics（2020）

引用 7|浏览0

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摘要

•New electrostatic algorithm for fast kinetic Monte Carlo (KMC) simulations.•Modified Fast Multipole Method scales linearly in number of particles per KMC step.•Performance portable high-level Python user interface uses code generation.•Demonstrated parallel scalability for 1 million charges and 8192 cores.

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关键词

Kinetic Monte Carlo,Electrostatics,Fast Multipole Method,Parallel computing,Domain specific language

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