Numerical strategies towards peta-scale simulations of nanoelectronics devices

We address two challenges with the development of next-generation nanotransistors, (i) the capability of modeling realistically extended structures on an atomistic basis and (ii) predictive simulations that are faster and cheaper than experiments. We have developed a multi-dimensional, quantum transport solver, OMEN, towards these goals. To approach the peta-scale, the calculation of the open boundary conditions connecting the simulation domain to its environment is interleaved with the computation of the device wave functions and the work load of each task is predicted prior to any calculation, resulting in a dynamic core allocation. OMEN uses up to 147,456 cores on Jaguar with four levels of MPI parallelization and reaches a sustained performance of 504 TFlop/s, running at 37% of the machine peak performance. We investigate 3D nanowire transistors with diameters up to 10 nm, reproduce experimental data of high electron mobility 2D transistors, and expect increased capabilities by using over 300,000 cores in the future.