Fast Ewald summation based on NFFT with mixed periodicity
Fast Ewald summation based on NFFT with mixed periodicity
复制标题
DOI：
10.1016/j.jcp.2014.12.052
复制
发表时间：
2015-03
期刊：
影响因子：
--
通讯作者：
F. Nestler;Michael Pippig;D. Potts
中科院分区：
文献类型：
--
作者：
F. Nestler;Michael Pippig;D. Potts
在本文中，我们开发了新的快速傅立叶为基础的方法库仑问题。联合收割机Ewald求和公式和基于非等间距快速傅立叶变换（NFFT）的快速求和方法，提出了计算混合周期边界条件下带电粒子系统库仑能和作用力的有效方法.因此，我们扩展的适用性NFFT为基础的方法，已经存在的开放以及3D周期性的边界条件，周期性和开放的边界条件的任意组合。我们重新考虑推导的埃瓦尔德公式的2d和1d周期系统，介绍新的算法，并提出高精度的数值结果。
In this paper we develop new fast Fourier-based methods for the Coulomb problem. We combine the Ewald summation formulas and the fast summation approach based on the nonequispaced fast Fourier transform (NFFT) in order to develop efficient methods for calculating the Coulomb energies as well as the acting forces in charged particle systems subject to mixed periodic boundary conditions. Therewith, we extend the applicability of NFFT based methods, which already exist for open as well as for 3d-periodic boundary conditions, to arbitrary combinations of periodic and open boundary conditions. We reconsider the derivation of the Ewald formulas for 2d- and 1d-periodic systems, introduce the new algorithms and present high precision numerical results.