How to mesh up Ewald sums. I. A theoretical and numerical comparison of various particle mesh routines
How to mesh up Ewald sums. I. A theoretical and numerical comparison of various particle mesh routines
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DOI：
10.1063/1.477414
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发表时间：
1998-11-08
影响因子：
4.4
通讯作者：
Holm, C
中科院分区：
文献类型：
--
作者：
Deserno, M;Holm, C
标准埃瓦尔德求和（例如计算周期性封闭带电粒子系统中的静电能或力）可以通过使用快速傅里叶变换 (FFT) 有效地加速。在本文中，我们研究了三种引起广泛关注的 FFT 加速 Ewald 求和算法，即所谓的粒子-粒子-粒子网格 ((PM)-M-3)、粒子网格 Ewald (PME) 和平滑 PME 方法。我们对基础技术和构成这些例程的各种成分提出了统一的观点。此外，我们提供了详细的精度测量，这揭示了几个调整参数的影响，并且还表明现有方法虽然在精神上相似，但在精度方面表现出显着差异。我们提出了一组各个组件的组合，主要依赖于 (PM)-M-3 方法，我们认为这是最灵活的。估计与粒子网格例程相关的误差的问题保留在论文 II 中。 (C) 1998 年美国物理研究所。
Standard Ewald sums, which calculate, e.g., the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the fast Fourier transformation (FFT). In this article we investigate three algorithms for the FFT-accelerated Ewald sum, which have attracted widespread attention, namely, the so-called particle-particle -particle mesh ((PM)-M-3), particle mesh Ewald (PME), and smooth PME method. We present a unified view of the underlying techniques and the various ingredients which comprise those routines. Additionally, we offer detailed accuracy measurements, which shed some light on the influence of several tuning parameters and also show that the existing methods - although similar in spirit - exhibit remarkable differences in accuracy. We propose a set of combinations of the individual components, mostly relying on the (PM)-M-3 approach, that we regard to be the most flexible. The issue of estimating the errors connected with particle mesh routines is reserved to paper II. (C) 1998 American Institute of Physics.