PI Name: Theresa Windus
PI Institution: ames-laboratory
Collaborating ANL Division: leadership-computing-facility-lcf

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