论文标题
有效的事件驱动的硬球模拟
Efficient event-driven simulations of hard spheres
论文作者
论文摘要
坚硬的球体可以说是软物质物理学中最基本的模型系统之一，因此是模拟研究的常见主题。事件驱动的仿真方法提供了一种有效的方法来研究在各种不同条件下硬球的相行为和动力学。在这里，我们研究了多种优化策略对硬球的速度驱动的分子动力学的影响，并提出了一个轻量级的模拟代码，该代码的表现优于在各种系统尺寸和包装分数上的现有仿真代码。所提出的模拟速度差异（通常为五到十倍）在CPU时间和能源消耗上都大大节省，并且可能是研究慢速过程（例如晶体成核和玻璃动力学）的关键因素。
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.
