How Can We Evaluate Long-Range Interactions Accurately and Efficiently?―Calculation of Electrostatic Interaction by the Zero-Multipole Summation Method―

Abstract

The most time-consuming part of the molecular simulation is the calculation of long-range interactions of the particles, and there is a strong demand to calculate the electrostatic interactions with high accuracy and low computational cost. To address this issue, we have developed the Zero-Multipole summation Method (ZMM). The theoretical foundation of the ZMM, based on an electrostatic neutralization principle, and its applications to several physical systems are demonstrated. Relationships between the ZMM and other electrostatic-interaction calculation methods are also discussed.