## DOE to invest $16M in computational design of new materials for alt and renewable energy, electronics and other fields ##### 17 August 2016 The US Department of Energy 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 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 lab supercomputers 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.

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. 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.

—Steven Louie

ORNL researchers will partner with scientists from national labs and universities to develop software to accurately predict the properties of quantum materials with novel magnetism, optical properties and exotic quantum phases that make them well-suited to energy applications, said Paul Kent of ORNL, director of the Center for Predictive Simulation of Functional Materials, which includes partners from Argonne, Lawrence Livermore, Oak Ridge and Sandia National Laboratories and North Carolina State University and the University of California–Berkeley.

Our simulations will rely on current petascale and future exascale capabilities at DOE supercomputing centers. To validate the predictions about material behavior, we’ll conduct experiments and use the facilities of the Advanced Photon Source, Spallation Neutron Source and the Nanoscale Science Research Centers.

—Paul Kent

At Argonne, our expertise in combining state-of-the-art, oxide molecular beam epitaxy growth of new materials with characterization at the Advanced Photon Source and the Center for Nanoscale Materials will enable us to offer new and precise insight into the complex properties important to materials design. We are excited to bring our particular capabilities in materials, as well as expertise in software, to the center so that the labs can comprehensively tackle this challenge.

—Olle Heinonen, Argonne materials scientist

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.