Fast fourier transforms for spherical gauss-laguerre basis functions

Abstract

Spherical Gauss-Laguerre (SGL) basis functions, i.e., normalized functions of the type (Formula presented) being a generalized Laguerre polynomial, Ylm a spherical harmonic, constitute an orthonormal basis of the space (Formula presented) on ℝ3 with Gaussian weight exp(−r2). 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 (Formula presented), B being the respective bandlimit, while the number of sample points on (Formula presented) scales with (Formula presented). This clearly improves the naive bound of (Formula presented). 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 (Formula presented) fast SGL Fourier transform and inverse, and an outlook on future developments.