Fast Ewald summation for electrostatic potentials with arbitrary periodicity

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0044895