The following examples demonstrate the performance of Promethium’s density functional theory (DFT) implementation for a range of system sizes. The calculations below were run through the Promethium platform and use a single NVIDIA A100 GPU with 80 GB of memory. These calculations use the state-of-the-art in density functional development – the ωB97M-V functional. This is a range-separated hybrid meta-GGA functional with a nonlocal dispersion treatment. Timings that use of this functional demonstrate the scalability and performance of all the underlying components required to evaluate the functional. Further, the basis sets used in these calculations include angular momentum through g-orbitals indicating both the ability to use large, accurate basis sets without loss of efficiency.
