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Path integral Monte Carlo simulations of silicates

Chr. Rickwardt·P. Nielaba·M. H. Müser·K. Binder
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Abstract

We investigate the thermal expansion of crystalline SiO$_2$ 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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Chr. Rickwardt, P. Nielaba, M. H. Müser, K. Binder. 2000-10-20. Path integral Monte Carlo simulations of silicates. https://doi.org/10.1103/physrevb.63.045204

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