Molecular dynamics using the tight-binding approximation: application to liquid silicon

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Abstract
The authors present molecular dynamical simulations of liquid silicon using the tight-binding approximation for electron-mediated interactions. Several structural and dynamical properties of liquid silicon are calculated and compared with the results of ab initio and classical molecular dynamics. The tight-binding model with parameters fitted to bulk crystalline properties is found to be very successful in characterizing the liquid state, which facilitates large-scale dynamical simulations.