COMPUTATIONAL RESEARCH in BOSTON and BEYOND (CRIBB)

In recent years, advances in hardware technology and software methodology have prompted the emergence of new computational approaches, including first-principles molecular dynamics, as a unique new toolset for understanding properties of complex materials. First-principles techniques rely on quantum-mechanical calculations and are truly predictive, requiring no experimental input. This makes them ideally suited for probing atomistic behavior in a wide variety of chemical and physical environments.

In this talk, I will showcase some of the ways first-principles molecular dynamics can be used to illuminate the interplay between various kinetic processes and thermodynamic factors in solids. By drawing examples from materials of current technological interest, I will explore how computational techniques can reach beyond experiments to unravel the complex pathways and mechanisms that underlie structural phase transitions and rapid diffusion of ionic species. I will also demonstrate how molecular dynamics can be combined with various statistical approaches to offer information about the relevant timescales and kinetics of microscopic dynamical events. Finally, I will discuss some novel ways in which thermodynamic information can be extracted from microscopic particle trajectories, and how such information can be used to reinterpret experimental data and understand macroscopic phenomena.