Application of a new ensemble conserving quantum dynamics simulation algorithm to liquidﾠpara-hydrogen andﾠortho-deuterium

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dc.citation.articleNumber244113en_US
dc.citation.issueNumber24en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber142en_US
dc.contributor.authorSmith, Kyle K.G.en_US
dc.contributor.authorPoulsen, Jens Aageen_US
dc.contributor.authorNyman, Gunnaren_US
dc.contributor.authorCunsolo, Alessandroen_US
dc.contributor.authorRossky, Peter J.en_US
dc.date.accessioned2017-06-05T17:33:45Zen_US
dc.date.available2017-06-05T17:33:45Zen_US
dc.date.issued2015en_US
dc.description.abstractWe apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm−3) and (T = 23.0 K, n = 24.61 nm−3), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. This shows that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.en_US
dc.identifier.citationSmith, Kyle K.G., Poulsen, Jens Aage, Nyman, Gunnar, et al.. "Application of a new ensemble conserving quantum dynamics simulation algorithm to liquidﾠpara-hydrogen andﾠortho-deuterium." <i>The Journal of Chemical Physics,</i> 142, no. 24 (2015) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4922888.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4922888en_US
dc.identifier.urihttps://hdl.handle.net/1911/94773en_US
dc.language.isoengen_US
dc.publisherAIP Publishing LLC.en_US
dc.rightsArticle 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.en_US
dc.titleApplication of a new ensemble conserving quantum dynamics simulation algorithm to liquidﾠpara-hydrogen andﾠortho-deuteriumen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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