Thermally driven hopping and electron transport in amorphous materials from density functional calculations

In this paper we study electron dynamics and transport in models of amorphous silicon and amorphous silicon hydride. By integrating the time-dependent Kohn-Sham equation, we compute the time evolution of electron states near the gap, and study the spatial and spectral diffusion of these states due to lattice motion. We perform these calculations with a view to developing ab initio hopping transport methods. The techniques are implemented with the ab initio local basis code SIESTA, and may be applicable to molecular, biomolecular and other condensed matter systems.