Path integral Monte Carlo simulations of silicates
Chr. Rickwardt, P. Nielaba, M. H. Müser, K. Binder
Abstract
We investigate the thermal expansion of crystalline SiO2 in the β-- cristobalite and the β-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.
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