SSI: Removing Bottlenecks in High-Performance Computational Science

This project presents an integrated computational science approach to very high quality electronic structure and dynamics calculations that will (a) be broadly accessible to both the development and applications communities, (b) have the capability to address problems of great interest, such as the properties of liquids and solvent effects, and photochemical/photobiological dynamics with high accuracy, (c) provide interoperability and sustainability into the foreseeable future, and (d) solve bottlenecks including power consumption using accelerators.