A Cutoff-based Method with Charge-distribution-data Driven Pair Potentials for Efficiently Estimating Electrostatic Interactions in Molecular System

Abstract

We introduce a simple cutoff-based method for precise electrostatic energy calculations in molecular dynamics (MD) simulations of point particle systems. Our method employs a theoretically derived smooth pair potential function to define electrostatic energy, offering stability and computational efficiency in MD simulations. Instead of imposing specific physical conditions, such as dielectric environments or charge neutrality, we focus on a relationship represented by a single summation formula of charge-weighted pair potentials. This approach allows accurate energy approximation for each particle, enabling straightforward error analysis. The resulting particle-dependent pair potential captures charge distribution information, making it suitable for heterogeneous systems and ensuring enhanced accuracy through distant information inclusion. Numerical investigations on the Madelung constant of crystalline systems validate the accuracy of the method.