Ring Polymer Dynamics

This lecture covers the concepts of Ring Polymer Molecular Dynamics (RPMD) and Centroid Molecular Dynamics (CMD), focusing on approximating dynamical observables and real-time correlations from quantum mechanics. It discusses the deficiencies of Path Integral Molecular Dynamics (PIMD) approximations, the use of TRPMD and CMD in predicting quantum effects in various systems, and the application of these methods in simulating proton transport, quantum diffusion, and flexible water dynamics. The instructor also introduces the concept of TRPMD+GLE thermostats and compares the consistency between different approximations in quantum dynamics.