The Molecular Dynamics Calculation of Transport Coefficients

Abstract

Recent work on the calculation of the electrical and thermal conductivity of ionic solids by molecular dynamics simulation is reviewed. A brief summary is given of the techniques that can be used for such calculations, and it is pointed out why equilibrium methods based on the Green-Kubo relations are generally to be preferred. The predictive power of the calculations is illustrated by recent results on the transport coefficients of alkali halides, calcium fluoride and uranium dioxide, and some potentially important applications are noted.