Real-space quadrature: a convenient, efficient representation for multipole expansions

Abstract

Multipolar expansions are a foundational tool for describing basis functions in quantum mechanics, many-body polarization, and other distributions on the unit sphere. Progress on these topics is often held back by complicated and competing formulas for calculating and using spherical harmonics. We present a complete representation for supersymmetric 3D tensors that replaces spherical harmonic basis functions by a dramatically simpler set of weights associated to discrete points in 3D space. This representation is shown to be space optimal. It reduces tensor contraction and the spherical harmonic decomposition of Poisson's operator to pairwise summations over the point set. Moreover, multiplication of spherical harmonic basis functions translates to a direct product in this representation.