Fast Fourier Transforms for Spherical Gauss-Laguerre Basis Functions

TL;DR

This paper introduces fast Fourier transform algorithms for spherical Gauss-Laguerre basis functions, enabling efficient computation of Fourier coefficients on non-compact domains, with applications in biomolecular simulations.

Contribution

It presents the first reliable, fast algorithms for Fourier transforms with respect to SGL basis functions, reducing computational complexity from b7b7b7 to b7b7b7.

Findings

Achieved b7b7b7 asymptotic complexity of b7 B^4 for transforms

Demonstrated practical efficiency through numerical experiments

Provided discussion on potential b7b7b7 for b7 B^3 b7b7b7 b7 fast transforms

Abstract

Spherical Gauss-Laguerre (SGL) basis functions, i.e., normalized functions of the type $L_{n-l-1}^{(l + 1/2)} (r^2) r^{l} Y_{lm}(\vartheta,\varphi)$, $|m| \leq l < n \in \mathbb{N}$, $L_{n-l-1}^{(l + 1/2)}$ being a generalized Laguerre polynomial, $Y_{lm}$ a spherical harmonic, constitute an orthonormal basis of the space $L^{2}$ on $\mathbb{R}^{3}$ with Gaussian weight $\exp(-r^{2})$. These basis functions are used extensively, e.g., in biomolecular dynamic simulations. However, to the present, there is no reliable algorithm available to compute the Fourier coefficients of a function with respect to the SGL basis functions in a fast way. This paper presents such generalized FFTs. We start out from an SGL sampling theorem that permits an exact computation of the SGL Fourier expansion of bandlimited functions. By a separation-of-variables approach and the employment of a fast spherical Fourier transform, we then unveil a general class of fast SGL Fourier transforms. All of these algorithms have an asymptotic complexity of $\mathcal{O}(B^{4})$, $B$ being the respective bandlimit, while the number of sample points on $\mathbb{R}^{3}$ scales with $B^{3}$. This clearly improves the naive bound of $\mathcal{O}(B^{7})$. At the same time, our approach results in fast inverse transforms with the same asymptotic complexity as the forward transforms. We demonstrate the practical suitability of our algorithms in a numerical experiment. Notably, this is one of the first performances of generalized FFTs on a non-compact domain. We conclude with a discussion, including the layout of a true $\mathcal{O}(B^{3} \log^{2} B)$ fast SGL Fourier transform and inverse, and an outlook on future developments.