ECMC 2021 Hoellmer
From Werner KRAUTH
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| ==Dipole rotations in non-reversible Markov Chains== | ==Dipole rotations in non-reversible Markov Chains== | ||
| - | - Philipp Höllmer, Bethe Center for Theoretical Physics, University of Bonn, Nussallee 12, 53115 Bonn, Germany | + | '''<u>Philipp Höllmer</u> , A. C. Maggs, Werner Krauth''' |
| - | - A. C. Maggs, CNRS UMR7083, ESPCI Paris, PSL Research University, 10 rue Vauquelin, 75005 Paris, France | + | '''''Bethe Center for Theoretical Physics, University of Bonn, Bonn (Germany)''''' |
| - | - Werner Krauth, Laboratoire de Physique de l’Ecole normale supérieure, ENS, Université PSL, CNRS, Sorbonne Université, Université Paris-Diderot, Sorbonne Paris Cité, Paris, France | + | '''''CNRS UMR7083, ESPCI Paris, PSL Research University, Paris (France)''''' |
| - | Abstract: | + | '''''Laboratoire de Physique de l’Ecole normale supérieure, Paris (France)''''' |
| - | In recent years, several algorithms belonging to the family of event-chain | + | |
| + | '''Abstract''' In recent years, several algorithms belonging to the family of event-chain | ||
| Monte Carlo (ECMC) have been proposed. They share the concept of particle and | Monte Carlo (ECMC) have been proposed. They share the concept of particle and | ||
| displacement lifting where an active particle is displaced on a non-interacting | displacement lifting where an active particle is displaced on a non-interacting | ||
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| long-range interacting extended molecules at the core of the JeLLyFysh project. | long-range interacting extended molecules at the core of the JeLLyFysh project. | ||
| + | ---- | ||
| '''Slides''' | '''Slides''' | ||
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| '''Further material''' | '''Further material''' | ||
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| + | ---- | ||
| [[Workshop_ECMC_11_May_2021|back to 2021 ECMC workshop]] | [[Workshop_ECMC_11_May_2021|back to 2021 ECMC workshop]] | ||
Revision as of 12:10, 10 May 2021
Dipole rotations in non-reversible Markov Chains
Philipp Höllmer , A. C. Maggs, Werner Krauth
Bethe Center for Theoretical Physics, University of Bonn, Bonn (Germany)
CNRS UMR7083, ESPCI Paris, PSL Research University, Paris (France)
Laboratoire de Physique de l’Ecole normale supérieure, Paris (France)
Abstract In recent years, several algorithms belonging to the family of event-chain Monte Carlo (ECMC) have been proposed. They share the concept of particle and displacement lifting where an active particle is displaced on a non-interacting trajectory in a lifted direction. The individual algorithms differ, however, in the update scheme of the lifting variables in the events that are required to construct a non-reversible continuous time Markov chain. We study straight ECMC with direction sweeps, reflective ECMC, Newtonian ECMC, and forward ECMC for many simplified two-dimensional extended flexible dipoles that resemble water molecules in the context of molecular simulation models. Here, we point out possible pitfalls of the straight and reflective versions. We show that the dynamics of the polarization of many dipoles are analogous to a simple Gaussian random walk and a path integral. The polarization's integrated autocorrelation times show that straight ECMC, which was the superior variant for the problem of two-dimensional hard disks, rotates the dipoles slowly in comparison to the other methods. In comparison to a reversible Metropolis algorithm, the optimal ECMC algorithm yields a speedup that increases for lower densities up to a factor of $60$, which thus motivates its application to systems of long-range interacting extended molecules at the core of the JeLLyFysh project.
Slides
Recording
Further material
