Non-equilibrium ring-polymer molecular dynamics

Abstract

During the last decade the Ring-Polymer Mol. Dynamics (RPMD) approach has proven to be an efficient method to approx. simulate quantum mech. effects in chem. systems. Based on the path integral formulation, RPMD incorporates quantum effects using classical trajectories in an extended ring-polymer phase space. It exhibits appealing features including preservation of detailed balance, being exact in several limiting cases and it can be run efficiently exploiting techniques known from mol. dynamics. However, the current formalism has been limited to the calcn. of correlation functions assocd. with the equil. Boltzmann distribution. In this talk the extension of the RPMD approach to simulate processes with non-equil. initial conditions is discussed.