Modeling dilute solutions using first-principles molecular dynamics: computing more than a million atoms with over a million cores

Jean-Luc Fattebert, Daniel Osei-Kuffuor, Erik W. Draeger, Tadashi Ogitsu, William D. Krauss. Modeling dilute solutions using first-principles molecular dynamics: computing more than a million atoms with over a million cores. In John West 0001, Cherri M. Pancake, editors, Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC 2016, Salt Lake City, UT, USA, November 13-18, 2016. pages 2, ACM, 2016. [doi]

Abstract

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