First principles Theory for Non-linear Transport in Nano-structures*

We apply a recent implementation of the real-time formulation of time-dependent density functional theory to investigate the transient behaviour of strong currents through graphene nano-ribbons. By mapping out the time-dependent local currents, density changes and potentials, we associate the microscopic behaviour with macroscopic observables. We attribute the non-linearity to deviations from the ground-state band-structure appearing in situations with high current densities.
We provide insights regarding computational tools for non-linear transient transport phenomena, as well as to the use of graphene in power- and microelectronics.