ECMC 2021 Engel

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Newtonian Event-Chain Monte Carlo with Spheres and Polyhedra

Marco Klement, Michael Engel

Institute for Multiscale Simulation, Friedrich-Alexander University Erlangen-Nürnberg (Germany)

Abstract Event-driven molecular dynamics is efficient because its Newtonian dynamics equilibrates fluctuations with the speed of sound. Monte Carlo simulation is efficient if performed with correlated position updates in event chains. Here, we combine the core concepts of both into a new algorithm involving Newtonian event chains. We implement Newtonian event-chain Monte Carlo (NEC) for spheres [1] and convex polyhedra [2] in the open source general-purpose particle simulation toolkit HOOMD-blue for serial and parallel simulation. For polyhedra, our implementation makes use of an improved computational geometry algorithm XenoSweep, which predicts sweep collision in a particularly simple way. The speed-up of NEC over Monte Carlo is between a factor of 10 for spheres or nearly spherical polyhedra and a factor of 2 for highly aspherical polyhedra.

[1] M. Klement, M. Engel, J. Chem. Phys. 150, 174108 (2019)

[2] M, Klement, S. Lee, J.A. Anderson, M. Engel, arXiv:2104.06829 (2021)

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