Exaflop simulations boost accuracy in quantum materials research

Researchers from the University of Southern California and Lawrence Berkeley National Laboratory have achieved groundbreaking exascale computing speeds to simulate electron behavior in complex quantum materials with unprecedented accuracy. Utilizing three of the world’s most powerful supercomputers—Aurora at Argonne, Frontier at Oak Ridge, and Perlmutter at Berkeley Lab—they pushed the BerkeleyGW open-source code to exceed one exaflop on Frontier and 0.7 exaflops on Aurora. This scale of computation enables detailed modeling of many-body quantum interactions, such as electron-phonon coupling, which are critical for understanding phenomena like superconductivity, conductivity, and optical responses in materials. A key innovation was the development of GW perturbation theory (GWPT) within BerkeleyGW, allowing the integration of quantum interactions into a unified framework and significantly improving simulation fidelity beyond traditional density functional theory (DFT) methods. Aurora’s large memory capacity enabled simulations involving tens of thousands of atoms, previously unattainable at this scale. The team’s decade