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Ring-polymer molecular dynamics : quantum effects in chemical dynamics from classical trajectories in an extended phase space
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Habershon, Scott, Manolopoulos, D. E., Markland, T. E. and Miller, III, T. F. (2013) Ring-polymer molecular dynamics : quantum effects in chemical dynamics from classical trajectories in an extended phase space. Annual Review of Physical Chemistry, 64 . pp. 387-413. doi:10.1146/annurev-physchem-040412-110122 ISSN 0066-426X.
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Official URL: http://dx.doi.org/10.1146/annurev-physchem-040412-...
Abstract
This article reviews the ring-polymer molecular dynamics method for condensed-phase quantum dynamics. This method, which involves classical evolution in an extended ring-polymer phase space, provides a practical ap- proach 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.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Annual Review of Physical Chemistry | ||||
Publisher: | Annual Reviews | ||||
ISSN: | 0066-426X | ||||
Official Date: | 31 March 2013 | ||||
Dates: |
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Volume: | 64 | ||||
Page Range: | pp. 387-413 | ||||
DOI: | 10.1146/annurev-physchem-040412-110122 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Description: | Review in Advance |
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