We describe a new, biased Monte Carlo scheme to determine the crystal structures of zeolites from powder diffraction data. We test the method on all publicly known zeolite materials, with success in all cases. We show that the method of parallel tempering is a powerful supplement to the biased Monte Carlo.
@article{arxiv.cond-mat/9809085,
title = {A Biased Monte Carlo Scheme for Zeolite Structure Solution},
author = {Marco Falcioni and Michael W. Deem},
journal= {arXiv preprint arXiv:cond-mat/9809085},
year = {2009}
}
Comments
RevTeX, 28 pages, 10 PS figures. J. Chem. Phys., to appear