Scaling the RMG quantum mechanics code
Shirley Moore, E. L. Briggs, Miroslav Hodak, Wenchang Lu, J. Bernholc, Chee-Wai Lee · 2012
In this paper, we describe parallelization and optimizations of the RMG quantum mechanics code to achieve scaling to over a hundred thousand cores. The parallelization uses a combination of message passing and threads. Further speedups have been attained using Graphical Processing Units (GPUs).