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

Overview

Journal Annu Rev Phys Chem

Publisher Annual Reviews

Specialty Chemistry

Date 2013 Jan 10

PMID 23298242

Citations 54

Authors

Scott Habershon

David E Manolopoulos

Thomas E Markland

Thomas F Miller 3rd

Affiliations

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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.

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