Extended Ewald Summation Technique

TL;DR

This paper introduces an extended Ewald summation method that uses a linear combination of Gaussian charges to improve the efficiency of computing long-range interactions in periodic systems, applicable to large-scale simulations.

Contribution

It proposes a novel extension to the Ewald method by employing multiple Gaussian screening functions, enhancing computational efficiency and applicability.

Findings

Demonstrates improved efficiency over standard Ewald method

Applicable to both classical and quantum large-scale simulations

Maintains simplicity while extending functionality

Abstract

We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of only one as in the standard Ewald scheme. The combined simplicity and efficiency of our method is demonstrated, and the scheme is readily applicable to large-scale periodic simulations, classical as well as quantum.