Direct Wolf summation of a polarizable force field for silica
Abstract
We extend the Wolf direct, pairwise r^(-1) summation method with spherical truncation to dipolar interactions in silica. The Tangney-Scandolo interatomic force field for silica takes regard of polarizable oxygen atoms whose dipole moments are determined by iteration to a self-consistent solution. With Wolf summation, the computational effort scales linearly in the system size and can easily be distributed among many processors, thus making large-scale simulations of dipoles possible. The details of the implementation are explained. The approach is validated by estimations of the error term and simulations of microstructural and thermodynamic properties of silica.
Keywords
Cite
@article{arxiv.1002.2350,
title = {Direct Wolf summation of a polarizable force field for silica},
author = {Peter Brommer and Philipp Beck and Andreas Chatzopoulos and Franz Gähler and Johannes Roth and Hans-Rainer Trebin},
journal= {arXiv preprint arXiv:1002.2350},
year = {2015}
}
Comments
See http://link.aip.org/link/?JCP/132/194109 - 8 pages, 6 figures. Changes in v3: Copyright notice added, minor typographical changes. Changes in v2: 1. Inserted Paragraph in Sec. IV B describing the limitations of the TS potential. 2. We corrected transcription errors in Tab. II, and adjusted the deviation percentages mentioned in Sec. IV B, first paragraph, accordingly