MMM1D: A method for calculating electrostatic interactions in one-dimensional periodic geometries

被引:40
作者
Arnold, A
Holm, C
机构
[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany
[2] Frankfurt Inst Adv Studies, D-60438 Frankfurt, Germany
关键词
D O I
10.1063/1.2052647
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
We present a new method to accurately calculate the electrostatic energy and forces on charges in a system with periodic boundary conditions in one of three spatial dimensions. We transform the Coulomb sum via a convergence factor into a series of fast decaying functions similar to the Lekner method. Rigorous error bounds for the energies and the forces are derived and numerically verified. The method has a computational complexity of O(N-2), but is faster and easier to use than previously reported methods. (c) 2005 American Institute of Physics.
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页数:8
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