Combining GLEs and PIMD

This lecture explores the combination of Generalized Langevin Equation Methods (GLEs) and Path Integral Methods in Atomistic Modeling. It discusses the systematic convergence of Non-equilibrium Equilibrium Sampling (NQES) using a quantum thermostat and path integrals. The lecture delves into the fluctuations of a quantum harmonic oscillator at different temperatures and the use of ring polymers for accurate sampling. It also covers the temperature profile for the combined method of PI+GLE, showcasing the iterative process to find the optimal temperature. An example of simulating liquid water at 300K demonstrates the efficient sampling enforced by this approach. The lecture concludes by highlighting the benefits of combining colored-noise and path integral molecular dynamics for fast and accurate simulations.