Simulations used exascale computing to approach quantum accuracy

A team of eight scientists won the Association for Computing Machinery’s 2023 Gordon Bell Prize for their study that used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy.

The ACM Gordon Bell Prize recognizes outstanding achievement in high-performance computing. The team received their prize at the 2023 International Conference for High Performance Computing, Networking, Storage, and Analysis, or SC23, in Denver.

The study led by the University of Michigan’s Vikram Gavini employed Frontier, the 1.194-exaflop HPE Cray EX supercomputer at the U.S. Department of Energy’s Oak Ridge National Laboratory, to take a first-principles approach to simulation via the Schrödinger equation, which describes the evolution of microscopic systems, including their probabilistic nature. Results could be used to help design candidates for new alloys and to fuel other computational design efforts such as drug discovery.

Researchers used Frontier, the world’s first exascale supercomputer, to simulate a magnesium system of nearly 75,000 atoms and the National Energy Research Computing Center’s Perlmutter supercomputer to simulate a quasicrystal structure in a ytterbium-cadmium alloy. Credit: Vikram Gavini

“The promise of our study shows this kind of approach should be widely useful across many areas of science and answer some of the challenging questions that have persisted for decades, from aerospace to medicine,” Gavini said.

A Univ. of Michigan-led team used Frontier, the world’s first exascale supercomputer, to simulate a system of nearly 75,000 magnesium atoms at near-quantum accuracy. Credit: SC23

Gavini’s team used an integrated computational framework on the Frontier and Summit supercomputers, both housed at ORNL’s Oak Ridge Leadership Computing Facility, to simulate dislocations, or defects, in a magnesium system of nearly 75,000 atoms. Magnesium alloys make promising candidates for lighter alloys, but the lack of dislocations in magnesium’s atomic structure can lead to brittleness and cracking. Understanding dislocations in magnesium alloys could lead to lighter, more flexible alloys for industry.

Separately, the team used the National Energy Research Scientific Computing Center’s Perlmutter supercomputer to study the stability of quasicrystals — a structure that’s ordered but not periodic — in an ytterbium-cadmium alloy.

Read the original science feature here: