Acceleration without\nDisruption: DFT Software as a\nService

Density functional theory (DFT) has been a cornerstone\nin computational\nchemistry, physics, and materials science for decades, benefiting\nfrom advancements in computational power and theoretical methods.\nThis paper introduces a novel, cloud-native application, Accelerated\nDFT, which offers an order of magnitude acceleration in DFT simulations.\nBy integrating state-of-the-art cloud infrastructure and redesigning\nalgorithms for graphic processing units (GPUs), Accelerated DFT achieves\nhigh-speed calculations without sacrificing accuracy. It provides\na user-friendly and scalable solution for the increasing demands of\nDFT calculations in scientific communities. The implementation details,\nexamples, and benchmark results illustrate how Accelerated DFT can\nsignificantly expedite scientific discovery across various domains.