Modeling transport in nanoscale silicon and molecular devices on parallel machines

In this paper we demonstrate a technique to parallelize nanoscale device simulators, developed using the Non-equilibrium Green's Function (NEGF) formalism. More specifically we present a computationally intensive problem: Current flow through a flared out double-gate silicon MOSFET. We demonstrate how internal quantities of interest that are computed piecewise on different processors can be communicated to and reconstructed on the master for scientific visualization. Parallelization is done under Matlab, which is a user friendly scientific computing environment widely used for research. It allows for rapid prototyping of novel algorithms and enables easy visualization of simulated results. We show results that demonstrate the parallelization of the NEGF solver for flared out double gate device structures with scattering. Parallelization, as described in this paper, allows us to gain tremendous insight into the physics of transport in such devices where mode-coupling due to scattering is important.