Giustino Receives $2 Million DOE Computational Design of Materials Grant

The newest Oden Institute professor, Feliciano Giustino, has received a $2 million, four-year grant from the U.S. Department of Energy to develop exascale computing of electron-phonon couplings for finite-temperature design.

Giustino will officially join the UT faculty as holder of the W.A. “Tex” Moncrief, Jr., Endowment in Simulation-Based Engineering Sciences Chair in Quantum Materials Engineering in August. He will also be a professor of Physics and a member of the Materials Science and Engineering program.

His DOE project aims to introduce temperature as a new dimension in materials design.

“Functional materials for energy, electronics, and lighting have one feature in common, namely that they operate at a finite, nonzero temperature,” said Giustino. “However, most computational approaches to materials design address zero-temperature properties, since finite-temperature calculations are still too complex and too resource-intensive to be integrated in high-throughput workflows.

“To enhance the predictive power and the technological and societal impact of computational materials design and discovery, we must fill this knowledge gap,” he said.

Emmanouil Kioupakis, materials science and engineering professor from the University of Michigan, will collaborate on the project as co-principal investigator.

The grant is part of the DOE’s latest investment in accelerating the design of new materials through the use of supercomputers. These projects will develop widely applicable open source software utilizing DOE’s current leadership class and future exascale computing facilities. The goal is to provide the software platforms and data for the design of new functional materials with a broad range of applications, including alternative and renewable energy, electronics, data storage and materials for quantum information science.

The new awards are part of DOE’s Computational Materials Sciences (CMS) program, begun in 2015 to 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.

Posted: June 12, 2019