Robert Harrison, director of Stony Brook University’s Institute for Advanced Computational Science, will serve as chief architect on the project “NWChemEx: Tackling Chemical, Materials and Biomolecular Challenges in the Exascale Era,” which is funded by the DOE’s Exascale Computing Project. This research will improve the scalability, performance, extensibility and portability of the popular computational chemistry code NWChem to take full advantage of exascale computing technologies. Argonne, Brookhaven, Lawrence Berkeley, and Oak Ridge national labs and Virginia Tech are partners on the project.

Harrison will work with Project Director Thom Dunning of Pacific Northwest National Lab and Deputy Project Director Theresa Windus of Ames National Lab to oversee a team of computational chemists, computer scientists and applied mathematicians. Harrison is also chief scientist for the Computational Science Initiative at Brookhaven National Lab.

Exascale computing refers to systems that can perform at least a billion-billion calculations per second, or a factor of 50 to 100 times faster than the nation’s most powerful supercomputers in use today.

The team will work to redesign the architecture of NWChem so that it is compatible with the pre-exascale and exascale computers to be deployed at the DOE’s Leadership Computing Facilities and the National Energy Research Scientific Computing Center. This effort will be guided by the requirements of scientific challenges in two application areas related to biomass-based energy production: developing energy crops that are resilient to adverse environmental conditions such as drought and salinity, and designing catalytic processes for sustainable biomass-to-fuel conversion. As the team develops NWChemEx, it will assess the code’s ability to solve computational problems of increasing complexity.