DOE Supercomputers to Help Develop Next-Gen Materials

The U.S. Dept. of Energy is allocating $16 million in grants to two programs that will use supercomputers to accelerate the development of advanced materials for use in alternative and renewable energy, electronics and transportation applications.

The four-year projects, which will be led by Lawrence Berkeley National Laboratory in California and Oak Ridge National Laboratory (ORNL) in Tennessee, are part of DOE’s Computational Materials Sciences program launched in 2015 as part of the U.S. Materials Genome Initiative. The teams aim to develop open-source software that can be used by other researchers and industry leaders to design next-generation functional materials.

The grants reflect the rapid growth in computing power and the increasing capability to model the behavior of matter at atomic and molecular scales. Researchers will have access to the 30-petaflop Cori supercomputer being installed at Berkeley Lab, the 27-petaflop Titan computer at Oak Ridge and the 10-petaflop Mira computer at Argonne National Lab in Illinois.

New supercomputers due by the end of the decade are expected to increase peak performance to as much as 200 petaflops, with software produced by these projects projected to run on “exascale” machines capable of 1,000 petaflops by the mid-2020s. One petaflop equals one million times a billion floating-point operations per second.

The research will combine theory and software development with experimental validation, drawing on multiple DOE materials facilities. Participating labs include the Molecular Foundry and Advanced Light Source at Berkeley, the Center for Nanoscale Materials and the Advanced Photon Source at Argonne, the Center for Nanophase Materials Sciences and the Spallation Neutron Source at ORNL and several other DOE Nanoscience Research Centers.