CX-027922: Large-Scale Density Functional Tight Binding (DFTB) Calculations to Probe Structural Effects and Bridge Multiple Length Scales in Hydrogen-Metal Systems

The U.S. Department of Energy (DOE) is proposing to provide funding to the University of California, Riverside (UCR) to evaluate failure mechanisms, predict thermodynamics/kinetics, and bridge multiple length scales to explore effects in hydrogen-metal systems when density functional theory (DFT) and large-scale density functional tight binding (DFTB) approaches are combined.