Path integral Monte Carlo simulations of silicates

Details Path integral Monte Carlo simulations of silicates Path integral Monte Carlo simulations of silicates

2000-10-20

arxiv.org/abs/cond-mat/0010315v1

Physics

Condensed Matter

Statistical Mechanics

27 pages, 10 figures, Phys. Rev. B (in press)

Scientific paper

10.1103/PhysRevB.63.045204

We investigate the thermal expansion of crystalline SiO$_2$ in the $\beta$-- cristobalite and the $\beta$-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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