Multiscale software for quantum simulations of nanostructured materials and devices

2020-02-01T00:03:26Z (GMT) by Wenchang Lu
The development of robust, adaptive software and algorithms that can fully exploit exascale
capabilities and future computing architectures is critical to designing advanced materials and
devices with targeted properties. We have developed an open-source code that discretizes the
DFT equations on real-space grids that are distributed over the nodes of a massively parallel
system via domain decomposition. Multigrid techniques are used to dramatically accelerate
convergence while only requiring nearest neighbor communications. The real-space multigrid
(RMG) code achieves full plane wave accuracy and scales from desktops and clusters to
supercomputers consisting of ~200k cores and 20k GPUs, including the Cray XE-XK systems
and the new IBM-NVIDIA pre-exascale Summit. Multilevel parallelization with MPI, threads
and/or Cuda/HIP programming enables adaptation to future exascale supercomputers. RMG is
distributed via, with over 3,800 downloads do date. Advanced functionalities
are provided through interfaces to other codes, including QMCPACK, BerkeleyGW, Phonopy,



CC BY 4.0