Abstract
We present a simulation method based on ab initio pseudopotentials and quantum forces to examine the properties of liquid silicon. Our simulation does not use fictitious electron dynamics. We employ Langevin dynamics to thermalize the liquid. Once the desired temperature has been achieved, the Langevin “viscosity” term is turned off to examine dynamical properties. No “ad hoc” dynamics need be employed to equilibrate the system to the desired temperature. Results for liquid silicon including the pair correlation function, electronic structure and self-diffusion parameters are presented and compared to previous calculations, and to experiment.
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