Computational science and re-discovery: open-source implementations of ellipsoidal harmonics for problems in potential theory

TL;DR

This paper introduces open-source tools for ellipsoidal harmonic expansions, making a historically significant but underused method more accessible for potential theory applications across various scientific scales.

Contribution

The authors provide the first easy-to-use, open-source implementations of ellipsoidal harmonics, facilitating their application in research and overcoming historical and practical barriers.

Findings

Implementations enable practical use of ellipsoidal harmonics.

Demonstration on protein interaction problem shows utility.

Reduces computational barrier for potential theory applications.

Abstract

We present two open-source (BSD) implementations of ellipsoidal harmonic expansions for solving problems of potential theory using separation of variables. Ellipsoidal harmonics are used surprisingly infrequently, considering their substantial value for problems ranging in scale from molecules to the entire solar system. In this article, we suggest two possible reasons for the paucity relative to spherical harmonics. The first is essentially historical---ellipsoidal harmonics developed during the late 19th century and early 20th, when it was found that only the lowest-order harmonics are expressible in closed form. Each higher-order term requires the solution of an eigenvalue problem, and tedious manual computation seems to have discouraged applications and theoretical studies. The second explanation is practical: even with modern computers and accurate eigenvalue algorithms, expansions in ellipsoidal harmonics are significantly more challenging to compute than those in Cartesian or spherical coordinates. The present implementations reduce the "barrier to entry" by providing an easy and free way for the community to begin using ellipsoidal harmonics in actual research. We demonstrate our implementation using the specific and physiologically crucial problem of how charged proteins interact with their environment, and ask: what other analytical tools await re-discovery in an era of inexpensive computation?