Path-integral simulation of crystalline silicon

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Abstract
A Monte Carlo path-integral simulation of crystalline silicon has been performed with the empirical interatomic potential developed by Stillinger and Weber. Several finite-temperature properties (potential energy, radial distribution function, and quantum delocalization) have been calculated and compared with experimental data and with classical simulation results. The employed quantum method leads to an adequate description of quantum effects such as zero-point vibrations, and reproduces the crossover to the classical limit at high temperatures. Deviations of the simulated vibrational energies from those derived from experiment are due to the limitations of the potential model, which overestimates the vibrational frequencies of the solid.