Computation of anisotropic singular sums from high-order derivatives of Epstein zeta functions

Abstract

The precise and efficient evaluation of large-scale lattice sums involving power-law kernels is a fundamental computational problem in the simulation of classical and quantum systems with long-range interactions. While methods for spatially isotropic kernels, some based on Epstein zeta functions, have advanced considerably in recent years, the anisotropic case has lagged behind, despite its broad relevance to both fundamental and effective interactions such as the dipole interaction in magnetic materials. In this work, we solve this issue by defining and analyzing anisotropic Epstein zeta functions for which we derive stably computable representations obtained from wave vector derivatives of lattice sums over isotropic interaction kernels. These functions find direct application in the analytical and numerical study of anisotropically interacting lattice systems. Going further, they provide the correction term in an exact equivalence between discrete lattices and their continuous analogs in a recent generalization of the classical Euler-Maclaurin summation formula to lattices and summands involving power-law kernels. Their connection to high-order derivatives of zeta functions can be used to improve convergence rates of numerical algorithms, for instance in micromagnetics, or to provide rapidly convergent expansions suitable for precomputations of generalized zeta functions. We derive a stably computable representation of anisotropic Epstein zeta functions, including the possibility for analytically removing Rayleigh--Wood singularities, and we develop a numerical algorithm for their stable evaluation for any lattice, power-law decay exponent and anisotropy order. We benchmark the algorithm against closed-form identities, direct summation and multi-precision results, obtaining machine precision across various lattices, power-law exponents, and anisotropy orders.