Harmonic Surface Mapping Algorithm for Electrostatic Potentials in an Atomistic/Continuum Hybrid Model for Electrolyte Solutions

Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For multi-scale model electrolytes which combines strengths atomistic/continuum electrolyte representations, harmonic surface mapping algorithm is developed for fast and accurate evaluation reaction potentials. Our method reformulates potential into sum image charges near-field, charge density on an auxiliary spherical far-field, can be further discretized point charges. Fast multipole used accelerate pairwise Coulomb summation. The accuracy efficiency our algorithm, as well choice relevant numerical parameters are demonstrated in detail. As concrete example, close dielectric interface, improve by two orders magnitudes compared Kirkwood series expansion method.