Boundary Immittance Operators for the Schrödinger-Maxwell Problem of Carrier Dynamics in nanodevices

We have recently introduced a novel algorithm in which Maxwell equations, discretized by the transmission line matrix method, are coupled to the Schrödinger equation and simultaneously solved. The goal of this study is to develop a method that accounts for deterministic electromagnetic field dynamics together with the quantum coherent transport in the nanoscale environment. We present exact boundary conditions for the Schrödinger equation that rigorously model absorbtion and injection of charge at the terminal planes. As a nontrivial application of the above concept, we show the dynamics of a charge wavepacket from source to drain electrodes in a carbon nanotube transistor environment. We then compare computed characteristics with experimental ones reported in the literature