It was demonstrated that the local-density approximation, combined with the dynamic matrix method, was a plausible method for calculating diffusion constants in solids. The diffusivity of the neutral self-interstitial in bulk silicon was computed. The climbing image nudged elastic band method was used to deduce the energy barrier and the transition state atomic configuration. The diffusion pre-factor was obtained by using classical rate theory and the dynamic matrix method.

Self-Diffusion Constants in Silicon: ab initio Calculations in Combination with Classical Rate Theory. Hwang, C.O.: Journal of Chemical Physics, 2006, 125, 226101