Event-Chain Monte-Carlo Simulations of Dense Soft Matter Systems

TL;DR

This paper introduces an efficient rejection-free event-chain Monte-Carlo algorithm applicable to dense soft matter systems, demonstrating significant performance improvements over traditional methods in simulations of polymers, actin-like filaments, and liquid crystals.

Contribution

The paper develops a generalized event-chain Monte-Carlo algorithm for soft interactions and complex systems, showing its effectiveness in simulating dense soft matter.

Findings

Efficient initialization of polymer melts.

Formation of bundle networks in semiflexible polymers.

Fast equilibration of large liquid crystal systems.

Abstract

We discuss the rejection-free event-chain Monte-Carlo algorithm and several applications to dense soft matter systems. Event-chain Monte-Carlo is an alternative to standard local Markov-chain Monte-Carlo schemes, which are based on detailed balance, for example the well-known Metropolis-Hastings algorithm. Event-chain Monte-Carlo is a Markov chain Monte-Carlo scheme that uses so-called lifting moves to achieve global balance without rejections (maximal global balance). It has been originally developed for hard sphere systems but is applicable to many soft matter systems and particularly suited for dense soft matter systems with hard core interactions, where it gives significant performance gains compared to a local Monte-Carlo simulation. The algorithm can be generalized to deal with soft interactions and with three-particle interactions, as they naturally arise, for example, in bead-spring models of polymers with bending rigidity. We present results for polymer melts, where the event-chain algorithm can be used for an efficient initialization. We then move on to large systems of semiflexible polymers that form bundles by attractive interactions and can serve as model systems for actin filaments in the cytoskeleton. The event chain algorithm shows that these systems form networks of bundles which coarsen similar to a foam. Finally, we present results on liquid crystal systems, where the event-chain algorithm can equilibrate large systems containing additional colloidal disks very efficiently, which reveals the parallel chaining of disks.