NWChemEx: Computational Chemistry Code for the Exascale Era

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Ames Laboratory Scientist and Iowa State Distinguished Professor Theresa Windus is featured in an HPC Wire article about her leadership in upgrading NWChem software for exascale computing. 

"A team working on biofuel research is rewriting the decades-old NWChem software program for the exascale era. The new software, NWChemEx, will enable computational chemistry software to effectively run on exascale supercomputers," HPC Wire reports. "The team, part of Argonne National Laboratory’s Early Science Program (ESP), estimates that the future Argonne Aurora supercomputer, along with the new NWChemEx algorithms, will provide up to a 1,000x increase in the size of the chemical systems that can be studied."

Link to the full story: NWChemEx: Computational Chemistry Code for the Exascale Era