Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

2013/01/09 by Scott Habershon, David E. Manolopoulos, Thomas E. Markland +1 · 23 citations
Physics and Astronomy · Chemistry · #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #Advanced NMR Techniques and Applications

paper · doi:10.1146/annurev-physchem-040412-110122

Abstract

This article reviews the ring-polymer molecular dynamics model for condensed-phase quantum dynamics. This model, which involves classical evolution in an extended ring-polymer phase space, provides a practical approach to approximating the effects of quantum fluctuations on the dynamics of condensed-phase systems. The review covers the theory, implementation, applications, and limitations of the approximation.

Citations

• Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems

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