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

2019-12-06T07:40:53Z (GMT) by Axel Arnold Christian Holm
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 nu... Title of program: MMM2D Catalogue Id: ADQM_v1_0 Nature of problem Fast computation of the Coulomb sum in slab geometries. Useful for Molecular Dynamics or Monte Carlo simulations of surfaces or membranes involving charges. Versions of this program held in the CPC repository in Mendeley Data ADQM_v1_0; MMM2D; 10.1016/S0010-4655(02)00586-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)