Department of Energy

Department of Energy to Provide $24 Million for Computer-Based Materials Design

November 27, 2018

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Awards Will Support Development of Advanced Software for DOE Supercomputers

WASHINGTON, D.C. - Today, the U.S. Department of Energy (DOE) announced plans to provide $24 million in new and renewal research awards to advance the development of sophisticated software for computer-based design of novel materials.   

The awards are aimed to take advantage of the DOE national laboratories’ growing supercomputing capabilities, including current pre-exascale and upcoming exascale systems, to accelerate the process by which new materials—for energy, electronics, and a host of other applications—are discovered and developed. 

“DOE national laboratories are now home to the two fastest supercomputers in the world, as well as five out of the fastest ten,” said U.S. Secretary of Energy Rick Perry.  “One major benefit of these advanced systems will be our capability to accelerate the process of innovation in materials through computational design—a capability that will be important to sustaining America’s leadership in science, technology, and industry in the years ahead.”

National laboratories, universities, and nonprofits will be eligible to compete for the four-year awards, which will be selected on the basis of peer review.  The Department’s Office of Science, which is funding the effort, envisions awards both for large teams, aiming to develop whole new software applications, and smaller teams working on research that can add software functionality/capabilities. All software is intended to be open-source. The new software is to be developed with an eye to taking advantage of the current supercomputers at the Department’s Leadership Computing Facilities at Argonne and Oak Ridge National Laboratories as well as future exascale systems.

Computational design of new materials is a comparatively recent development, a product of both dramatic advances in computing capabilities and improvements in theory and understanding of material properties.  The focus of this effort will be on quantum materials, materials related to quantum information science, topological materials, wide-bandgap semiconductors, transition metal oxides, and magnetic, superconducting, photovoltaic, optoelectronic, and thermoelectric materials—with a wide range of potential applications in energy, electronics, and other areas.

Pre-applications will be due on December 21, 2018 at 12:00 PM Eastern Time, while the deadline for final applications will be February 28, 2019 at 5:00 PM Eastern Time.  The Funding Opportunity Announcement for universities and nonprofits can be found here. A parallel, companion announcement for DOE laboratories can be found here.

Planned funding for Fiscal Year 2019 will be $6 million, with outyear funding contingent on congressional appropriations.