Wavelet Monte Carlo dynamics: a new algorithm for simulating the hydrodynamics of interacting Brownian particles

TL;DR

This paper introduces a novel wavelet-based Monte Carlo algorithm for simulating hydrodynamics in Brownian particle systems, achieving efficient scaling and accurate reproduction of physical properties.

Contribution

The paper presents a new wavelet Monte Carlo algorithm that efficiently simulates hydrodynamics with scalable computational cost and improved accuracy over existing methods.

Findings

Scales as N log N in homogeneous systems and N in dilute systems

Comparable in cost to lattice Boltzmann methods for semi-dilute systems

Accurately reproduces dynamics and equilibrium properties of polymers

Abstract

We develop a new algorithm for the Brownian dynamics of soft matter systems that evolves time by spatially correlated Monte Carlo moves. The algorithm uses vector wavelets as its basic moves and produces hydrodynamics in the low Reynolds number regime propagated according to the Oseen tensor. When small moves are removed the correlations closely approximate the Rotne-Prager tensor, itself widely used to correct for deficiencies in Oseen. We also include plane wave moves to provide the longest range correlations, which we detail for both infinite and periodic systems. The computational cost of the algorithm scales competitively with the number of particles simulated, $N$, scaling as $N\ln N$ in homogeneous systems and as $N$ in dilute systems. In comparisons to established lattice Boltzmann and Brownian dynamics algorithms the wavelet method was found to be only a factor of order 1 times more expensive than the cheaper lattice Boltzmann algorithm in marginally semi-dilute simulations, while it is significantly faster than both algorithms at large $N$ in dilute simulations. We also validate the algorithm by checking it reproduces the correct dynamics and equilibrium properties of simple single polymer systems, as well as verifying the effect of periodicity on the mobility tensor.