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dc.contributor.authorSmith, Kyle K.G.
Poulsen, Jens Aage
Nyman, Gunnar
Rossky, Peter J.
dc.date.accessioned 2017-06-05T17:33:45Z
dc.date.available 2017-06-05T17:33:45Z
dc.date.issued 2015
dc.identifier.citation Smith, Kyle K.G., Poulsen, Jens Aage, Nyman, Gunnar, et al.. "A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems." The Journal of Chemical Physics, 142, no. 24 (2015) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4922887.
dc.identifier.urihttps://hdl.handle.net/1911/94772
dc.description.abstract We develop two classes of quasi-classical dynamics that are shown to conserve the initial quantum ensemble when used in combination with the Feynman-Kleinert approximation of the density operator. These dynamics are used to improve the Feynman-Kleinert implementation of the classical Wigner approximation for the evaluation of quantum time correlation functions known as Feynman-Kleinert linearized path-integral. As shown, both classes of dynamics are able to recover the exact classical and high temperature limits of the quantum time correlation function, while a subset is able to recover the exact harmonic limit. A comparison of the approximate quantum time correlation functions obtained from both classes of dynamics is made with the exact results for the challenging model problems of the quartic and double-well potentials. It is found that these dynamics provide a great improvement over the classical Wigner approximation, in which purely classical dynamics are used. In a special case, our first method becomes identical to centroid molecular dynamics.
dc.language.iso eng
dc.publisher AIP Publishing LLC.
dc.rights Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.title A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 142
dc.citation.issueNumber 24
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4922887
dc.identifier.pmid 26133415
dc.type.publication publisher version
dc.citation.articleNumber 244112


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