NSCI SI2-SSE: Multiscale Software for Quantum Simulations of Nanostructured Materials and Devicentitled Item

We develop open-source software for quantum simulations of nanostructured materials and devices, available at www.rmgdft.org. RMG scales to over 100,000 cores and 10,000 GPUs, while also while also being portable across Linux, Windows and MacIntosh computers. The base software has been fully refactored, resulting in a templated and threaded code that can be easily adapted to emerging high-performance architectures envisioned by the NSCI roadmap. RMG solves the density-functional-theory equations using real-space grids, a multigrid pre-conditioner, and subspace diagonalization. For calculating device performance, it uses the non-equilibrium Green’s function formalism with full DFT accuracy.