A Screening Condition Imposed Stochastic Approximation for Long-Range Electrostatic Correlations

Abstract

The recent random batch Ewald algorithm, originating from a stochastic approximation, performs 1 order of magnitude faster than the mainstream algorithms such as the particle–particle particle-mesh method for handling of long-range electrostatics in large-scale simulations. However, this algorithm fails to fully capture the long-range electrostatic correlations. Here, we demonstrate that, when incorporating a known screening condition in the stochastic approximation, the algorithm could be simply amended without the loss of any efficiency.