English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries

MPS-Authors
/persons/resource/persons47589

Arnold,  A.
MPI for Polymer Research, Max Planck Society;

/persons/resource/persons48054

Holm,  Christian
MPI for Polymer Research, Max Planck Society;

External Resource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Arnold, A., & Holm, C. (2002). MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries. Computer Physics Communications, 148(3), 327-348. doi:10.1016/S0010-4655(02)00586-6.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-64B0-9
Abstract
We present a new method to accurately calculate the electrostatic energy and forces on charges being distributed in a two-dimensional periodic array of finite thickness. It is not based on an Ewald summation method and as such does not require any fine-tuning of an Ewald parameter for convergence. We transform the Coulomb sum via a convergence factor into a series of fast decaying functions which can be easily evaluated. Rigorous error bounds for the energies and the forces are derived and numerically verified. Already for small systems our method is much faster than the traditional 2D-Ewald methods, but for large systems it is clearly superior because its time demand scales like O(N-5/3) with the number N of charges considered. Moreover it shows a rapid convergence, is very precise and easy to handle. (C) 2002 Elsevier Science B.V. All rights reserved.