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Massively parallel first-principles simulation of electron dynamics in materials
2017
Journal of Parallel and Distributed Computing
We present a highly scalable, parallel implementation of first-principles electron dynamics coupled with molecular dynamics (MD). By using optimized kernels, network topology aware communication, and by fully distributing all terms in the time-dependent Kohn-Sham equation, we demonstrate unprecedented time to solution for disordered aluminum systems of 2,000 atoms (22,000 electrons) and 5,400 atoms (59,400 electrons), with wall clock time as low as 7.5 seconds per MD time step. Despite a
doi:10.1016/j.jpdc.2017.02.005
fatcat:dqgosdd3dndubahqvah6eejy5u