LARGE-SCALE DENSITY FUNCTIONAL TIGHT BINDING (DFTB) CALCULATIONS TO PROBE STRUCTURAL EFFECTS AND BRIDGE MULTIPLE LENGTH SCALES IN HYDROGEN-METAL SYSTEM THE OVERALL GOAL OF THIS PROJECT IS TO COMBINE BOTH DENSITY FUNCTIONAL THEORY (DFT) AND LARGE-SCALE DENSITY FUNCTIONAL TIGHT BINDING (DFTB) APPROACHES TO PROBE FAILURE MECHANISMS, PREDICT THERMODYNAMICS/KINETICS, AND BRIDGE MULTIPLE LENGTH SCALES TO EXPLORE THESE EFFECTS IN HYDROGEN-METAL SYSTEMS. THIS PROJECT EXPLORES (1) THE INTERPLAY BETWEEN KINETICS AND HYDROGEN EFFECTS AT CRYOGENIC CONDITIONS, (2) MECHANISMS OF HYDROGEN-INDUCED STRUCTURAL DAMAGE ACCUMULATION, AND (3) ELUCIDATING FUNDAMENTAL THERMODYNAMIC AND KINETIC BEHAVIOR OF THESE INTERACTIONS. COLLECTIVELY, THESE OBJECTIVES WILL EMPLOY A HIGH DEGREE OF COORDINATION AND COMMUNICATION BETWEEN THEM TO REALIZE A FINAL, RIGOROUSLY SOUND, AND VALIDATED COMPUTATIONAL CAPABILITY UPON COMPLETION THAT THE H-MAT TEAM CAN USE TO AUGMENT (AND BRIDGE) THEIR EXISTING QUANTUM AND CLASSICAL MOLECULAR DYNAMICS CAPABILITIES.