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Quantum Molecular Dynamics in the Post-Petaflops Era
2015
Computer
As the scale of quantum molecular dynamics simulations has grown in time and system size, QMD codes must increase intranode and instruction-level parallelism to take advantage of emerging supercomputer architectures. The authors present one promising parallelization approach and illustrate its success on one of the world's most powerful systems. Q uantum molecular dynamics (QMD) simulations are a critical tool in various scienti c domains including condensed-matter physics, materials science,
doi:10.1109/mc.2015.337
fatcat:rxm2uiybgjdhpfppnkvdwk5fbu