Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space-Reference-Cited by-同舟云学术

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

Published:2013-04-01 Issue:1 Volume:64 Page:387-413
ISSN:0066-426X
Container-title:Annual Review of Physical Chemistry
language:en
Short-container-title:Annu. Rev. Phys. Chem.

Author:

Habershon Scott¹,Manolopoulos David E.²,Markland Thomas E.³,Miller Thomas F.⁴

Affiliation:

1. Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom;

2. Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford OX1 3QZ, United Kingdom;

3. Department of Chemistry, Stanford University, Stanford, California 94305;

4. Department of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125;

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.

Publisher

Annual Reviews

Subject

Physical and Theoretical Chemistry

Link

https://www.annualreviews.org/doi/pdf/10.1146/annurev-physchem-040412-110122

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