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

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Title:	Modeling dilute solutions using first-principles molecular dynamics: computing more than a million atoms with over a million cores
Article URLs:	https://doi.org/10.1109/SC.2016.88 http://doi.ieeecomputersociety.org/10.1109/SC.2016.88 http://dl.acm.org/citation.cfm?id=3014907
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Authors:	Jean-Luc Fattebert	Lawrence Livermore National Laboratory
	Daniel Osei-Kuffuor	Lawrence Livermore National Laboratory
	Erik W. Draeger	Lawrence Livermore National Laboratory
	Tadashi Ogitsu	Lawrence Livermore National Laboratory
	William D. Krauss	Lawrence Livermore National Laboratory
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DBLP Key:	conf/sc/FattebertODOK16
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ACM/IEEE Intl. Conf. for High Perf. Computing, Networking, Storage and Analysis, SC 2016