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一种用于计算具有平板状几何形状的粒子静电相互作用的粒子-粒子、粒子-密度算法。

A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry.

作者信息

Alireza Ghasemi S, Neelov Alexey, Goedecker Stefan

机构信息

Condensed Matter Theory Group, Department of Physics, University of Basel, Klingelbergstrasse 82, Basel 4056, Switzerland.

出版信息

J Chem Phys. 2007 Dec 14;127(22):224102. doi: 10.1063/1.2804382.

Abstract

We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e., periodic in the two directions parallel to the surface and free in the perpendicular direction. In the spirit of the Ewald method, the problem is divided into a short range and a long range part. The charge density responsible for the long range part is represented by plane waves in the periodic directions and by finite elements in the nonperiodic direction. Our method has computational complexity of O(N(g) log(N(g))) with a very small prefactor, where N(g) is the number of grid points.

摘要

我们提出了一种快速且准确的方法,用于计算与表面边界条件(即在平行于表面的两个方向上呈周期性,在垂直方向上自由)相互作用的粒子的静电能和力。本着埃瓦尔德方法的精神,该问题被分为短程部分和长程部分。负责长程部分的电荷密度在周期性方向上由平面波表示,在非周期性方向上由有限元表示。我们的方法具有O(N(g) log(N(g)))的计算复杂度,且前置因子非常小,其中N(g)是网格点数。

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