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Let’s Talk Exascale: Thom Dunning on Molecular Modeling with NWCHEMEX

In this edition of Let’s Talk Exascale, Thom Dunning from the University of Washington describes the software effort underway to for molecular modeling at exascale with NWCHEMEX. “To date, our work is focused on the redesign of Northwest Chem, but we’ve also explored a number of alternate strategies for implementing the overall redesign as well as the redesign of the algorithms, and this work required access to the ECP computing allocations.”