disciplines. The accuracy of these simulations hinges on precisely describing electronic structures, a task that is computationally demanding and has been dramatically enhanced by advancements in high-performance computing (HPC). The progress in HPC is marked by milestones tracked by the Top500 list , which monitors peak computational power through a benchmark known as LINPACK . This algorithm measures the performance of systems in solving a dense linear system, a task optimized for high computational throughput with minimal data movement and communication. Remarkably, LINPACK achieves around 70% of the theoretical maximum speed, derived from the total number of cores multiplied by their nominal speed. Figure (a) exhibits the steady progress of computational power, culminating in crossing the exaflop barrier approximately two years ago.