Innovative full wave modeling of plasmon propagation in graphene by dielectric permittivity simulations based on density functional theory

We report on an ab initio technique for modeling the electromagnetic response of graphene in the THz range. Quantum mechanical calculations are performed using linear response density functional theory, and compared with a semi-phenomenological model derived from the Kubo formula. We present a novel concept of dispersive conductivity, which goes beyond the Kubo-Drude model and results in a self-consistent constitutive relation for the analysis of plasmon propagation in complex nanosystems. The rigorous characterization of the constitutive relation may be inserted in electromagnetic full-wave solvers, providing a new paradigm for nanoelectronic computations at THz frequencies.