Research Focused on Harnessing the Power of Exascale Computing for Understanding and Controlling Chemical Behavior

WASHINGTON, D.C. - Today, the U.S. Department of Energy (DOE) announced $19 million for research to advance the development of sophisticated modeling and simulation software for the chemical sciences.

The software will utilize the power of DOE’s rapidly advancing, supercomputing capabilities to enable higher fidelity calculations and more complex chemical simulations than otherwise possible today. These simulations could accelerate clean energy research and innovation by yielding new insight into how chemical mechanisms and behavior can be controlled at the molecular scale.

“The DOE national laboratories empower researchers with access to some of the most powerful supercomputing capabilities in the world,” said Bruce Garrett, Chemical Sciences, Geosciences, and Biosciences Division Director in the DOE Office of Science Office of Basic Energy Sciences. “This research is critical to provide researchers with the computational chemistry software that can harness those computing capabilities to solve the nation’s clean energy and climate challenges.”

Computational Chemical Sciences (CCS) research seeks to dramatically advance the current state-of-the-art in simulating chemical systems and processes through the modification or replacement of existing computational chemistry capabilities with those well-adapted to exascale computing platforms. The advanced chemical simulation capabilities created and deployed by CCS are essential for accelerating fundamental research to understand and control the chemical transformation and energy transduction processes that will underpin the nation’s next generation of clean-energy technologies and transformative, low carbon manufacturing.

Applications are requested for three-year awards to support large multidisciplinary, multi-institutional teams pioneering new software as well as smaller teams working to add functionality to existing software. The requirement for development of open-source software will ensure the research community’s access to the software as well as their ability to take maximum advantage of current leadership-class and emerging exascale computing capabilities at national laboratory user facilities.

Applications are open to all accredited U.S. colleges and universities, national laboratories, nonprofits, and private sector companies. Applications are encouraged from Historically Black Colleges and Universities and other Minority Serving Institutions that are underrepresented in the Basic Energy Sciences portfolio as well as led by individuals from groups historically underrepresented in STEM. Total planned funding is up to $19 million, with $6.3 million anticipated in Fiscal Year 2022 dollars and outyear funding contingent on congressional appropriations.

The Funding Opportunity Announcement, sponsored by the Office of Basic Energy Sciences within the Department’s Office of Science, can be found on the BES funding opportunities page.