BPCPPDYSOE21 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 28: Statistical Physics 5 - organized by Barbara Drossel (Darmstadt), Sabine Klapp (Berlin) and Thomas Speck (Mainz)

DY 28.1: Vortrag

Dienstag, 23. März 2021, 14:00–14:20, DYb

Non-Reversible Monte Carlo Simulations of Long-Range Interacting Molecular Systems — •Philipp Höllmer¹, Liang Qin², Michael F. Faulkner³, A. C. Maggs⁴, and Werner Krauth² — ¹University of Bonn, Germany — ²École normale supérieure de Paris, France — ³University of Bristol, United Kingdom — ⁴ESPCI Paris, France

We present current progress of developing non-reversible Markov-chain Monte Carlo (MCMC) algorithms for efficient simulations of atom-based models of molecules that include long-ranged interactions. The event-chain Monte Carlo (ECMC) algorithm samples the Boltzmann distribution exactly without computing energy changes, which removes the computational bottleneck of traditional reversible MCMC simulations. Also, in contrast to molecular dynamics, the mixing and autocorrelation times of MCMC are not locked to the physical dynamics.

We introduce our open-source JeLLyFysh (JF) application that implements ECMC in a general way by demonstrating number of worked out molecular-simulation examples that include, e.g., liquid water. We then highlight recent improvements of the application and ECMC itself. This includes, in particular, the concept of fast sequential Markov chains where ECMC's direction of motion is sequentially chosen from a set. Choosing a large direction set leads to much shorter mixing times of the rotational degree of freedom, and may thus greatly accelerate ECMC simulations of molecular systems.