Constant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a computational bottleneck. We propose a highly scalable, symmetry-preserving random batch Ewald (SRBE) algorithm to address this challenge. The SRBE algorithm deterministically computes the low-frequency components along the direction perpendicular to electrodes, while efficiently approximating the remaining components using random batch sampling. This approach simultaneously reduces charge and force fluctuations while satisfying the symmetry-preserving mean field condition in anisotropic systems with large aspect ratios. Numerical experiments on electrode/ionic liquid systems validate the high accuracy of the SRBE method in capturing dynamic charging processes and equilibrium electric double layer structures. The SRBE method achieves parallel efficiency improvements of up to two orders of magnitude compared with conventional FFT-based algorithms. These findings highlight its strong potential for enabling large-scale electrochemical simulations and its broad applicability to practical problems in the field.

翻译：恒电势分子动力学模拟在电化学系统的应用中扮演着重要角色，然而电极上电荷波动的计算仍然是计算瓶颈。我们提出了一种高度可扩展的对称保持随机批处理Ewald（SRBE）算法来解决这一挑战。SRBE算法确定性计算垂直于电极方向的低频分量，同时利用随机批采样高效近似剩余分量。该方法在降低电荷和力波动的同时，满足大纵横比各向异性系统中的对称保持平均场条件。在电极/离子液体系统上的数值实验验证了SRBE方法在捕捉动态充电过程和平衡双电层结构方面的高精度。与传统基于FFT的算法相比，SRBE方法实现了高达两个数量级的并行效率提升。这些发现凸显了其在大规模电化学模拟方面的强大潜力及其在该领域实际问题中的广泛适用性。