Fast electrostatic solvers for kinetic Monte Carlo simulations

•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 819...

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Veröffentlicht in:	Journal of computational physics 2020-06, Vol.410, p.109379, Article 109379
Hauptverfasser:	Saunders, William Robert, Grant, James, Müller, Eike Hermann, Thompson, Ian
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Charged particles Computational physics Computer Science Computer Science, Interdisciplinary Applications Computer simulation Computing costs Domain specific language Electrostatics Fast Multipole Method Kinetic Monte Carlo Lithium-ion batteries Molecular dynamics Multipoles Parallel computing Perovskites Photovoltaic cells Physical Sciences Physics Physics, Mathematical Potential energy Rechargeable batteries Science & Technology Software Solar cells Solvers Systematic errors Technology Theoretical physics Time dependence
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