Towards first-principles design of quantum devices

With the Moore’s Law in high-performance computing approaching limits, future progress relies on harnessing quantum effects. Modeling quantum behavior at device scale requires an exascale computer and software that fully utilizes its extraordinary capabilities. Much of current research exploring future directions for nanoscale electronics is focused on two-dimensional materials. Evaluation of future nanodevices is very difficult and it it requires simulations involving thousands of atoms. Advanced quantum-mechanical simulations can be used to develop novel device concepts and identify the appropriate combinations of atomic constituents and nanoscale structures, thereby radically accelerating progress. We discuss the implementation of time-dependent electron dynamics in the real-space multigrid (RMG) density functional theory software package. The use of multiresolution grids permits real-space description of the electronic structure of systems comprised of hundreds-to-thousands of atoms, allowing atomistic description of systems approaching realistic device scales that can include arbitrary defects/impurities. Some results for quantum materials are presented that we believe could be the focus of future quantum computing and quantum information technologies.