Fast Ewald summation for electrostatic potentials with arbitrary periodicity

• Published in: arXiv.org
• Main Authors: Davood Saffar Shamshirgar, Bagge, Joar, Tornberg, Anna-Karin
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 17.01.2021
• Subjects: Algorithms; Boundary conditions; Computational efficiency; Computer Science - Numerical Analysis; Computing costs; Fast Fourier transformations; Fourier transforms; Gaussian window functions; Mathematical analysis; Mathematics - Numerical Analysis; Periodic variations; Run time (computers); Spectra

A unified treatment for fast and spectrally accurate evaluation of electrostatic potentials subject to periodic boundary conditions in any or none of the three spatial dimensions is presented. Ewald decomposition is used to split the problem into a real-space and a Fourier-space part, and the FFT-ba...