Hydrogen diffusion on Si(001) studied with the local density approximation and tight binding

As computational power increases, it becomes easier to model complex reactions. It is important to understand where the limitations of different modelling methods lie, and what each can be used for. The diffusion of hydrogen on the Si(001) surface is presented, studied with the local density approximation (LDA) to density functional theory (DFT) and tight binding. A new parametrization for tight binding is presented, and its fitting described. Tight binding is found to describe the diffusion reaction well, once a correction has been applied.