The U.S. Department of Energy announced on August 16 that it will invest $16 million over the next four years to accelerate the design of new materials through use of supercomputers.
Two four-year projects—one team led by Berkeley Lab, including the Foundry's Jeff Neaton, the other team led by DOE’s Oak Ridge National Laboratory (ORNL)—will leverage the labs’ expertise in materials and take advantage of superfast computers at DOE national laboratories to develop software for designing fundamentally new functional materials destined to revolutionize applications in alternative and renewable energy, electronics, and a wide range of other fields. The research teams include experts from universities and other national labs.
The new grants—part of DOE’s Computational Materials Sciences (CMS) program launched in 2015 as part of the U.S. Materials Genome Initiative—reflect the enormous recent growth in computing power and the increasing capability of high-performance computers to model and simulate the behavior of matter at the atomic and molecular scales.
The teams are expected to develop sophisticated and user-friendly open-source software that captures the essential physics of relevant systems and can be used by the broader research community and by industry to accelerate the design of new functional materials.
Research will combine theory and software development with experimental validation, drawing on the resources of multiple DOE Office of Science User Facilities, including the Molecular Foundry and Advanced Light Source at Berkeley Lab, the Center for Nanoscale Materials and the Advanced Photon Source at Argonne National Laboratory (ANL), and the Center for Nanophase Materials Sciences and the Spallation Neutron Source at ORNL, as well as the other Nanoscience Research Centers across the DOE national laboratory complex.