Modification of the Gay-Berne potential for improved accuracy and speed
Chemical Physics
2012-12-21 v2
Abstract
A modification of the Gay-Berne potential is proposed which is about 10% to 20% more speed efficient (that is, the original potential runs 15% to 25% slower, depending on architecture) and statistically more accurate in reproducing the energy of interaction of two linear Lennard-Jones tetratomics when averaged over all orientations. For the special cases of end-to-end and side-by-side configurations, the new potential is equivalent to the Gay-Berne one.
Keywords
Cite
@article{arxiv.1205.1314,
title = {Modification of the Gay-Berne potential for improved accuracy and speed},
author = {Rasmus A. X. Persson},
journal= {arXiv preprint arXiv:1205.1314},
year = {2012}
}
Comments
5 pages (incl. title page), [preprint,aip,jcp]{RevTEX-4.1}, 1 figure, 1 table. Revised version fixes mathematical typos and adds short paragraph on a natural generalization to dissimilar particles