Electron hopping between localized states: A simulation of the finite-temperature Anderson problem using density functional methods

Abstract

We present a simulation of the dynamics of electron packets in a-Si at finite temperature by integrating the time dependent Schrödinger equation using a first-principles Hamiltonian in conjunction with thermal simulation of ion dynamics. The mechanism of diffusion of localized states is thermally modulated resonant mixing with extended or localized states adjacent in energy and real space. For a specific localized state, there exists a critical temperature, beyond which the localized state undergoes a transition to diffusive state.