Fast Ewald summation for electrostatic potentials with arbitrary periodicity

Abstract

A unified treatment for the fast and spectrally accurate evaluation of electrostatic potentials with periodic boundary conditions in any or none of the three spatial dimensions is presented. Ewald decomposition is used to split the problem into real-space and Fourier-space parts, and the Fast Fourier Transform (FFT)-based Spectral Ewald (SE) method is used to accelerate computation of the latter, yielding the total runtime com.elsevier.xml.ani.Math@335b8c29 for N sources. A key component is a new FFT-based solution technique for the free-space Poisson problem. The computational cost is further reduced by a new adaptive FFT for the doubly and singly periodic cases, allowing for different local upsampling factors. The SE method is most efficient in the triply periodic case where the cost of computing FFTs is the lowest, whereas the rest of the algorithm is essentially independent of periodicity. We show that removing periodic boundary conditions from one or two directions out of three will only moderately increase the total runtime, and in the free-space case, the runtime is around four times that of the triply periodic case. The Gaussian window function previously used in the SE method is compared with a new piecewise polynomial approximation of the Kaiser-Bessel window, which further reduces the runtime. We present error estimates and a parameter selection scheme for all parameters of the method, including a new estimate for the shape parameter of the Kaiser-Bessel window. Finally, we consider methods for force computation and compare the runtime of the SE method with that of the fast multipole method.