$16m to be invested in computer design of materials

It has been announced by the US Department of Energy that it will invest $16m over the next four years to accelerate the design of new materials through use of supercomputers. Two four-year projects—one team led by DOE’s Lawrence Berkeley National Laboratory (Berkeley Lab), 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.

This is 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 US 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.

“Given the importance of materials to virtually all technologies, computational materials science is a critical area in which the United States needs to be competitive in the twenty-first century and beyond through global leadership in innovation,” said Cherry Murray, Director of DOE’s Office of Science, which is funding the research. “These projects will both harness DOE existing high-performance computing capabilities and help pave the way toward ever-more sophisticated software for future generations of machines.”

The Berkeley Lab team will be led by Steven G. Louie, an internationally recognized expert in materials science and condensed matter physics. A longtime user of NERSC supercomputers, Louie has a dual appointment as Senior Faculty Scientist in the Materials Sciences Division at Berkeley Lab and Professor of Physics at the University of California, Berkeley. Other team members are Jack Deslippe, Jeffrey B. Neaton, Eran Rabani, Feng Wang, Lin-Wang Wang and Chao Yang, Lawrence Berkeley National Laboratory; and partners Daniel Neuhauser, University of California at Los Angeles, and James R. Chelikowsky, University of Texas, Austin.

“This investment in the study of excited-state phenomena in energy materials will, in addition to pushing the frontiers of science, have wide-ranging applications in areas such as electronics, photovoltaics, light-emitting diodes, information storage and energy storage,” Louie said. “We expect this work to spur major advances in how we produce cleaner energy, how we store it for use, and to improve the efficiency of devices that use energy.”

Researchers are expected to make use of the 30-petaflop/s Cori supercomputer now being installed at the National Energy Research Scientific Computing center (NERSC) at Berkeley Lab, the 27-petaflop/s Titan computer at the Oak Ridge Leadership Computing Facility (OLCF) and the 10-petaflop/s Mira computer at Argonne Leadership Computing Facility (ALCF). OLCF, ALCF, and NERSC are all DOE Office of Science User Facilities. One petaflop/s is 1015 or a million times a billion floating-point operations per second.

In addition, a new generation of machines is scheduled for deployment between 2016 and 2019 that will take peak performance as high as 200 petaflops. Ultimately the software produced by these projects is expected to evolve to run on exascale machines, capable of 1000 petaflops and projected for deployment in the mid-2020s.

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.

The new research projects will begin in Fiscal Year 2016. Subsequent annual funding will be contingent on available appropriations and project performance.

The two new projects expand the ongoing CMS research effort, which began in FY 2015 with three initial projects, led respectively by ANL, Brookhaven National Laboratory and the University of Southern California.