THE OVERALL OBJECTIVE OF THE PROJECT IS TO DEVELOP AN OPEN SOURCE COMPUTATIONAL FRAMEWORK FOR KOHN-SHAM DENSITY FUNCTIONAL THEORY (DFT) THAT ENABLES THE STUDY OF WARM DENSE MATTER (WDM) FROM FIRST PRINCIPLES, ROUTINELY AND REGULARLY, WITHOUT ANY RESTRICTIONS ON THE TEMPERATURE/PRESSURE. THE LARGE-SCALE PARALLEL FRAMEWORK — SYSTEMATICALLY IMPROVABLE, APPLICABLE TO ALL ATOMIC SPECIES AND CONDENSED-MATTER CONFIGURATIONS, AND TO METALLIC AND INSULATING SYSTEMS ALIKE — WILL ENABLE HIGHLY ACCURATE AND EFFICIENT AB INITIO MOLECULAR DYNAMICS (AIMD) SIMULATIONS AT EXTREME CONDITIONS, SEAMLESSLY COVERING THE WIDE RANGE OF TEMPERATURES AND PRESSURES ENCOUNTERED IN WDM, WHICH SPAN MULTIPLE ORDERS OF MAGNITUDE. BUILDING UPON A RECENT BREAKTHROUGH IN ELECTRONIC STRUCTURE METHODOLOGY MADE BY THE PI --- REFERRED TO AS SPECTRAL QUADRATURE DFT (SQDFT) --- THE SPECIFIC PROJECTIVE OBJECTIVES ARE: • NOVEL DENSITY MATRIX BASED FORMULATION AND CPU IMPLEMENTATION OF EXACT EXCHANGE AND ASSOCIATED HYBRID EXCHANGE-CORRELATION FUNCTIONALS IN SQDFT. • LARGE-SCALE CPU+GPU IMPLEMENTATION OF SQDFT FOR LOCAL, SEMILOCAL, AND HYBRID EXCHANGE-CORRELATION FUNCTIONALS. • AUTOMATED FRAMEWORK FOR GENERATING PSEUDOPOTENTIALS THAT ARE ACCURATE AND RELATIVELY SOFT FOR THE TEMPERATURES AND PRESSURES BEING STUDIED. • ON-THE-FLY MACHINE LEARNED FORCE FIELD (MLFF) FRAMEWORK FOR WDM THAT PROVIDES COMPARABLE ACCURACY TO DFT SIMULATIONS, WITH SPEED COMPARABLE TO CLASSICAL FORCE FIELDS. • APPLY NEW CAPABILITY TO CALCULATE TRANSPORT PROPERTIES OF C, FE, AND TA ALONG THEIR HUGONIOT IN THE WDM REGIME. • VALIDATED, OPEN-SOURCE CODE CAPABLE OF CARRYING OUT AIMD WITH LESS THAN ONE-SECOND MD STEPS FOR WDM.