Fast multipole method for three dimensional systems with periodic boundary condition in two directions
Fast multipole method for three dimensional systems with periodic boundary condition in two directions
复制标题
两个方向具有周期性边界条件的三维系统的快速多极子方法
DOI：
10.1002/jcc.26141
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发表时间：
2020
影响因子：
3
通讯作者：
S Okazaki
中科院分区：
文献类型：
--
作者：
N. Yoshii;Y. Andoh;S Okazaki
用快速多极子方法(FMM)推导了三维电荷中性系统与二维周期边界条件(平板几何)的静电相互作用的新表达式。所有图像单元的贡献被表示为实空间项和倒数空间项以及自相互作用项的总和。倒易空间贡献由倒易晶格向量绝对值的零项和非零项组成。为了验证新的表达式，计算了随机放置在立方盒中的电荷分布和通过分子动力学计算产生的液态水的静电相互作用。精度可以通过FMM的扩展程度来控制。在本公式中，n粒子系统静电相互作用的计算复杂性为数量级，优于传统的二维板几何周期Ewald方法和具有大空隙的单胞界面粒子网格Ewald方法。©2020威利期刊公司。
We derived a new expression for the electrostatic interaction of three‐dimensional charge‐neutral systems with two‐dimensional periodic boundary conditions (slab geometry) using a fast multipole method (FMM). Contributions from all the image cells are expressed as a sum of real and reciprocal space terms, and a self‐interaction term. The reciprocal space contribution consists of two parts: zero and nonzero terms of the absolute value of the reciprocal lattice vector. To test the new expressions, electrostatic interactions were calculated for a randomly placed charge distribution in a cubic box and liquid water produced by molecular dynamics calculation. The accuracy could be controlled by the degree of expansion of the FMM. In the present expression, the computational complexity of the electrostatic interaction ofN‐particle systems is orderN, which is superior to that of the conventional two‐dimensional periodic Ewald method for a slab geometry and the particle mesh Ewald method with a large empty space at an interface of the unit cell. © 2020 Wiley Periodicals, Inc.