Efficient event-driven simulations of hard spheres

TL;DR

This paper introduces optimized event-driven simulation techniques for hard spheres, significantly improving speed and efficiency, enabling better study of slow processes in soft matter physics.

Contribution

The paper presents a lightweight, optimized simulation code that outperforms existing methods, reducing computational time and energy consumption for hard sphere simulations.

Findings

Simulation speed increased by a factor of five to ten.

Significant reductions in CPU time and energy use.

Enhanced capability to study slow processes like nucleation and glassy dynamics.

Abstract

Hard spheres are arguably one of the most fundamental model systems in soft matter physics, and hence a common topic of simulation studies. Event-driven simulation methods provide an efficient method for studying the phase behavior and dynamics of hard spheres under a wide range of different conditions. Here, we examine the impact of several optimization strategies for speeding up event-driven molecular dynamics of hard spheres, and present a light-weight simulation code that outperforms existing simulation codes over a large range of system sizes and packing fractions. The presented differences in simulation speed, typically a factor of five to ten, save significantly on both CPU time and energy consumption, and may be a crucial factor for studying slow processes such as crystal nucleation and glassy dynamics.