Software for Evaluating Long-Range Electrostatic Interactions Based on the Ewald Summation and Its Application to Electrochemical Energy Storage Materials

Electrochemical characteristics such as open-circuit voltage and ionic conduct i v i t y of electrochemical energy storage materials are easily affected, typically negatively, by mobile ion/vacancy ordering. Ordered phases can be identified based on the lattice gas model and electrostatic energy screening. Howe v e r , the evaluation of long-range electrostatic energy is not straightforward because of the conditional convergence. The Ewald method decomposes the electro-static energy into a real space part and a reciprocal space part, achieving a fast convergence in each. Due to its high computational efficiency, Ewald-based techniques are widely used in analyzing characteristics of electrochemical energy storage materials. In this work, we present software not only integrating Ewald techniques for two-dimensional and three-dimensional periodic systems but also combining the Ewald method with the lattice matching algorithm and bond valence. It is aimed to become a useful tool for screening stable structures and interfaces and identifying the ionic transport channels of cation conductors.

Automated summary

This research presents software that integrates Ewald techniques, lattice matching algorithm, and bond valence for analyzing the characteristics of electrochemical energy storage materials. The software aims to screen stable structures and interfaces and identify the ionic transport channels of cation conductors.