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The NASA Center for Computational Sciences (NCCS) at the Goddard Space Flight Center provides high performance highly parallel processors, mass storage, and supporting infrastructure to a community of computational Earth and space scientists. Long running (days) and highly parallel (hundreds of CPUs) jobs are common in the workload. NCCS management(More)
High throughput screening of solvents and additives with potential applications in lithium batteries is reported. The initial test set is limited to carbonate and phosphate-based compounds and focused on their electrochemical properties. Solvent stability towards first and second reduction and oxidation is reported from density functional theory (DFT)(More)
We describe the development of a large-scale high-throughput application for discovery in materials science. Our point of departure is a computational framework for distributed multi-scale computation. We augment the original framework with a specialized module whose role is to route evaluation requests needed by the high-throughput application to a(More)
The Computational Sciences Environment (CSE) was developed to provide a standard development platform for data analysis, visualization, and software testing and evaluation. The Classified Data Analysis and Assessment Center (CDAAC), in conjunction with the Computational Sciences and Engineering Branch (CSEB) of the Army Research Laboratory, assembled a set(More)
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