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Fast Ewald summation under 2d- and 1d-periodic boundary conditions based on NFFTs

机译:基于NFFTS的2D-和1D周期边界条件下快速ewald求和

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Ewald summation has established as basic element of fast algorithms evaluating the Coulomb interaction energy of charged particle systems in three dimensions subject to periodic boundary conditions. In this context particle mesh routines, as the P3M method, and the P2NFFT, which is based on nonequispaced fast Fourier transforms (NFFT), should be mentioned. These methods treat the problem efficiently in case that periodic boundary conditions in all three dimensions are assumed. In this paper we present a new approach for the efficient calculation of the Coulomb interaction energy subject to mixed boundary conditions based on NFFT.
机译:EWALD求和已建立为快速算法的基本元素,评估在经过周期性边界条件的三维中的带电粒子系统的库仑相互作用能量。在该上下文中,应提及作为P3M方法的粒子网格例程,以及基于非空间的快速傅里叶变换(NFFT)的P2NFFT。在假设所有三个维度中的周期性边界条件的情况下,这些方法有效地处理问题。在本文中,我们提出了一种基于NFFT的混合边界条件的库仑相互作用能量的高效计算方法。

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