Path integral Monte Carlo simulations of silicates
Statistical Mechanics
2009-10-31 v1
Abstract
We investigate the thermal expansion of crystalline SiO in the -- cristobalite and the -quartz structure with path integral Monte Carlo (PIMC) techniques. This simulation method allows to treat low-temperature quantum effects properly. At temperatures below the Debye temperature, thermal properties obtained with PIMC agree better with experimental results than those obtained with classical Monte Carlo methods.
Cite
@article{arxiv.cond-mat/0010315,
title = {Path integral Monte Carlo simulations of silicates},
author = {Chr. Rickwardt and P. Nielaba and M. H. Müser and K. Binder},
journal= {arXiv preprint arXiv:cond-mat/0010315},
year = {2009}
}
Comments
27 pages, 10 figures, Phys. Rev. B (in press)