ECP 2.2.1.02 NWChemEx

PI Name Theresa Windus
PI Institution Ames Laboratory
Collaborating ANL Division Leadership Computing Facility (LCF)
Project Description

Development of the new NWChemEx software, one of the molecular science computational chemistry projects of the Exascale Computing Project (ECP). The project is developing reduced scaling, high-accuracy physical chemistry models with data locality to effectively use GPUs and minimize communication overhead.

Testbed

Iris and Yarrow