The local-density approximation, in combination with the dynamic matrix method, was shown to be a plausible method for calculating diffusion constants in solids. In particular, the diffusivity of the neutral self-interstitial in bulk Si was computed. The climbing image nudged elastic band method was used for the energy barrier and the transition state atomic configuration. The diffusion pre-factor was obtained by using a classical rate theory: the dynamic matrix method. This method was compared with the alternative of ab initio molecular dynamics simulation at 1500K. The results were in good agreement.

Self-Diffusion Constants in Silicon - ab Initio Calculations in Combination with Classical Rate Theory. C.O.Hwang: Journal of Chemical Physics, 2006, 125[22], 226101