The simulation of electron diffusion in solids at finite temperature

摘要

We show how the transport of properties of electrons in disordered solids can be simulated taking into account atomic motion. The time-dependent Schrodinger equation and the molecular dynamics equation are solved in tandem for electronic diffusion and as a test of the methods we obtain metallic behaviour and variable range hopping in appropriate circumstances. We also describe a stable algorithm which introduces dissipation into the Schrodinger equation via imaginary components for the energy levels enabling electrons to be removed from a system as is necessary in device simulation. This is important because the often used leap frog method becomes unstable in this situation.