Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer - researchr publication authors

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Eric J. Bohm, Abhinav Bhatele, Laxmikant V. Kalé, Mark E. Tuckerman, Sameer Kumar, John A. Gunnels, Glenn J. Martyna. Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer. IBM Journal of Research and Development, 52(1-2):159-176, 2008. [doi]

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