Fast electrostatic solvers for kinetic Monte Carlo simulations
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Publication:777549
DOI10.1016/J.JCP.2020.109379zbMATH Open1436.65009arXiv1905.04065OpenAlexW3009168147WikidataQ105330841 ScholiaQ105330841MaRDI QIDQ777549FDOQ777549
Authors: D. Kharzeev 
Publication date: 7 July 2020
Published in: Journal of Computational Physics (Search for Journal in Brave)
Abstract: Kinetic Monte Carlo (KMC) is an important computational tool in physics and chemistry. In contrast to standard Monte Carlo, KMC permits the description of time dependent dynamical processes and is not restricted to systems in equilibrium. Recently KMC has been applied successfully in modelling of novel energy materials such as Lithium-ion batteries and solar cells. We consider general solid state systems which contain free, interacting particles which can hop between localised sites in the material. The KMC transition rates for those hops depend on the change in total potential energy of the system. For charged particles this requires the frequent calculation of electrostatic interactions, which is usually the bottleneck of the simulation. To avoid this issue and obtain results in reasonable times, many studies replace the long-range potential by a short range approximation. This, however, leads to systematic errors and unphysical results. On the other hand standard electrostatic solvers such as Ewald summation or fast Poisson solvers are highly inefficient or introduce uncontrollable systematic errors at high resolution. In this paper we describe how the Fast Multipole Method by Greengard and Rokhlin can be adapted to overcome this issue by dramatically reducing computational costs. We exploit the fact that each update in the transition rate calculation corresponds to a single particle move and changes the configuration only by a small amount. This allows us to construct an algorithm which scales linearly in the number of charges for each KMC step, something which had not been deemed to be possible before. We demonstrate the performance and parallel scalability of the method by implementing it in a performance portable software library. We describe the high-level Python interface of the code which makes it easy to adapt to specific cases.
Full work available at URL: https://arxiv.org/abs/1905.04065
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Monte Carlo methods (65C05) Multipole methods applied to problems in optics and electromagnetic theory (78M16)
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Cited In (6)
- Neuro-Monte Carlo solution of electrostatic problems
- Generalized kinetic Monte Carlo framework for organic electronics
- Last-passage Monte Carlo algorithm for charge density on a conducting spherical surface
- \textsc{JeLLyFysh}-version1.0 -- a Python application for all-atom event-chain Monte Carlo
- A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particles
- Massively parallel kinetic Monte Carlo simulations of charge carrier transport in organic semiconductors
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