Computer Simulation in Mineralogy — A Futuristic View

Abstract

Recent development in computer-aided “mineral physics” is briefly discussed on three ex-amples : non-empirical quantum mechanical calculation and elasticity-constrained cohesive energy minimization (WMIN) calculation on MgSi03 orthorhombic perovskite ; molecular dynamics (MD) calculation on dynamic structure in high-cristobalite ; and MD calculation on the hypothetical transition of Si02 from the fluorite structure to the α-PbO2 structure. It is hoped that this sort of approach will be accepted by the community of “traditional” mineralogists in Japan.