Fast multipole methods for particle dynamics

被引：25
作者：
Kurzak, J.
Pettitt, B. M. [1 ]
机构：
[1] Univ Houston, Dept Chem, Houston, TX 77204 USA
[2] Univ Houston, Dept Comp Sci, Houston, TX 77204 USA
来源：
MOLECULAR SIMULATION | 2006年 / 32卷 / 10-11期
关键词：
N-body problem; fast multipole method; spherical harmonics; molecular dynamics;
D O I：
10.1080/08927020600991161
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The growth of simulations of particle systems has been aided by advances in computer speed and algorithms. The adoption of algorithms to solve N-body simulation problems has been less rapid due to the fact that such scaling was only competitive for relatively large N. Our work seeks to find algorithmic modifications and practical implementations for intermediate values of N in typical use for molecular simulations. This article reviews fast multipole techniques for calculation of electrostatic interactions in molecular systems. The basic mathematics behind fast summations applied to long ranged forces is presented along with advanced techniques for accelerating the solution, including our most recent developments. The computational efficiency of the new methods facilitates both simulations of large systems as well as longer and therefore more realistic simulations of smaller systems.
引用
收藏
页码：775 / 790
页数：16
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