Materials Science Research Lecture

Advances in theory and in computational materials science and physics and in supercomputers are making it practical to consider first principles (de novo) predictions of the complex systems and processes important in Materials Science and Applied Physics.  However many applications require length and time scales far in excess of practical quantum mechanics (QM), yet we need to retain QM accuracy for describing reactive processes for millions of atoms at time scales of seconds.

We will highlight some recent advances in such methodologies including:
• Accurate fast predictions of charges, polarization, dielectric response for large systems
• prediction of reactive processes in systems with thousands to millions of atoms (ReaxFF and RxPQNB force field)
• accelerated dynamics for reactive simulations to time scales up to seconds (aARRDyn)
• nonequilibrium electron dynamics of highly excited systems with 25,000 atoms (eFF method)
• fast accurate calculations of entropy from molecular dynamics (2PT method)