This project will extend and apply new computer simulation tools to predict the behavior of nanoscale electronic designs. The applications will be to designs with feature sizes so small that quantum mechanical effects (interference, quantum coherence and quantum correlation) play a central role, such that fundamental innovations in modeling are required to get affordable realistic calculations for multiterminal designs. There will be special focus on design and validation for quantum crossbar structures, built from nanotubes, graphene ribbons and nanowires. The calculations will be based on a multi-scale time-dependent approach. The open-access simulation platform includes advanced first principles molecular dynamics calculations for structural predictions based on electronic structure calculations using density functional theory (DFT). The simulation codes include efficient quantum transport codes with multi terminal and first principles time-dependent transport simulation capabilities. The multidomain decomposition method used in these calculations allow the PI to simulate realistic systems containing tens of thousands of atoms. For the new simulation, starting from single devices at the quantum level, the PI plans to simulate complete quantum circuits. The new research will be incorporated into future editions of the PI's book Computational Nanoscience, his open-access simulation tools, and his work with the Vanderbilt University summer schools and summer camps, and other streams of his substantial track record in education and outreach.
