699 citations · 721 across the 5 of their papers we have counts for
4 papers · 1 filter
Chimbuko: A Workflow-Level Scalable Performance Trace Analysis Tool
Sungsoo Ha, Wonyong Jeong, Gyorgy Matyasfalvi +11
Because of the limits input/output systems currently impose on high-performance computing systems, a new generation of workflows that include online data reduction and analysis is…
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters
David B. Williams-Young, Wibe A. de Jong, Hubertus J. J. van Dam +1
The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science…
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Yadu Babuji, Ben Blaiszik, Tom Brettin +15
Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute re…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…