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NWChem-Ex


Harrison is the chief architect of a new generation of NWChem, a high-performance computational chemistry software package. Funded by the U.S. Department of Energy (DOE), the project targets upcoming exascale computers and aims to improve the scale, performance, accessibility and portability of high-performance computational chemistry. The project centers on improving the universal chemistry code NWChem by redesigning its architecture, with the goal to enhance applications in biomass-based energy production.
 
IACS RESEARCHERS
Robert J. Harrison (Chief architect)
 
LICENSE
Mix of open source license
 
WEBSITE
 
JOURNAL REFERENCE
Kendall, Ricky A.; Aprà, Edoardo; Bernholdt, David E.; Bylaska, Eric J.; Dupuis, Michel; Fann, George I.; Harrison, Robert J.; Ju, Jialin; Nichols, Jeffrey A.; Nieplocha, Jarek; Straatsma, T. P.; Windus, Theresa L.; Wong, Adrian T. (2000). "High
performance computational chemistry: an overview of NWChem a distributed parallel application". Computer Physics Communications. 128 (1–2): 260–283.
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