Published April 2013
| public
Journal Article
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
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.
Additional Information
© 2013 by Annual Reviews. First published online as a Review in Advance on January 7, 2013. S.H. acknowledges the Leverhulme Trust for the award of an Early Career Fellowship and the EPSRC for funding under program grant EP/G00224X. D.E.M. acknowledges support from the Miller Institute at the University of California, Berkeley, and from the Wolfson Foundation and the Royal Society. T.E.M. acknowledges support from Stanford University. T.F.M. acknowledges the US Office of Naval Research (USONR) under grant N00014-10-1-0884, National Science Foundation (NSF) CAREER Award under grant CHE-1057112, the US Army Research Laboratory and the US Army Research Office under grant W911NF-10-1-0202, and the US Department of Energy (DOE), Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences under grant DE-FG02-11ER16247. We are extremely grateful to David Chandler and Paul Madden for their support and insights throughout the development of RPMD, and we are indebted to the many people who have made valuable contributions to the work described in this review: Ian Craig, Bas Braams, Rosana Collepardo-Guevara, George Fanourgakis, Yury Suleimanov, Michele Ceriotti, Nandini Ananth, Artur Menzeleev, Nicholas Boekelheide, Joshua Kretchmer, and Romelia Salomón-Ferrer.Additional details
- Eprint ID
- 40966
- DOI
- 10.1146/annurev-physchem-040412-110122
- Resolver ID
- CaltechAUTHORS:20130827-153007523
- Leverhulme Trust Early Career Fellowship
- EP/G00224X
- Engineering and Physical Sciences Research Council (EPSRC)
- University of California Berkeley Miller Institute
- Wolfson Foundation
- Royal Society
- Stanford University
- N00014-10-1-0884
- Office of Naval Research (ONR)
- CHE-1057112
- NSF CAREER
- Army Research Laboratory (ARL)
- W911NF-10-1-0202
- Army Research Office (ARO)
- DE-FG02-11ER16247
- Department of Energy (DOE) Chemical Sciences, Geosciences and Biosciences Division
- Created
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2013-08-27Created from EPrint's datestamp field
- Updated
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2021-11-10Created from EPrint's last_modified field