Highlights Keywords Energy; Computational Materials Science; High-Performance Computing; Electronic Structure Technologies used MPI, GPU acceleration Challenge Simulating the electronic structure of material interfaces with GW accuracy posed several intertwined challenges. The foremost issue was computational complexity: conventional GW algorithms scale roughly as O(N4) with system size, making them prohibitive for systems beyond a few hundred atoms. Although recent advances had reduced the scaling to O(N3) (linear with the number of k-points) for localized orbital codes, … Continue reading Success Story: Exa4GW