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dc.contributor.authorHele, Timothy JH
dc.contributor.authorAlthorpe, Stuart C
dc.date.accessioned2016-04-27T14:50:35Z
dc.date.available2016-04-27T14:50:35Z
dc.date.issued2016-05-07
dc.identifier.citationHele & Althorpe. Journal of Chemical Physics (2016)
dc.identifier.issn0021-9606
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/255759
dc.description.abstractIn a previous article [T. J. H. Hele and S. C. Althorpe, J. Chem. Phys. 138, 084108 (2013)], we showed that the t → 0+ limit of ring-polymer molecular dynamics (RPMD) rate-theory is also the t → 0+ limit of a new type of quantum flux-side time-correlation function, in which the dividing surfaces are invariant to imaginary-time translation; in other words, that RPMD transition-state theory (RMPD-TST) is a t → 0+ quantum transition-state theory (QTST). Recently, Jang and Voth [J. Chem. Phys. 144, 084110 (2016)] rederived this quantum t → 0+ limit and claimed that it gives instead the centroid-density approximation. Here we show that the t → 0+ limit derived by Jang and Voth is in fact RPMD-TST.
dc.description.sponsorshipWe acknowledge funding from the UK Science and Engineering Research Council. TJHH also acknowledges a Research Fellowship from Jesus College, Cambridge.
dc.languageEnglish
dc.language.isoen
dc.publisherAIP Publishing
dc.rightsAttribution-NonCommercial 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.titleAn alternative derivation of ring-polymer molecular dynamics transition-state theory.
dc.typeArticle
dc.description.versionThis is the author accepted manuscript. It is currently under an indefinite embargo pending publication by the American Institute of Physics.
prism.publicationDate2016
prism.publicationNameJ Chem Phys
dc.rioxxterms.funderEPSRC
dcterms.dateAccepted2016-04-13
rioxxterms.versionofrecord10.1063/1.4947589
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2016
dc.contributor.orcidHele, Tim [0000-0003-2367-3825]
dc.contributor.orcidAlthorpe, Stuart [0000-0003-1288-8070]
dc.identifier.eissn1089-7690
dc.publisher.urlhttp://dx.doi.org/10.1063/1.4947589
rioxxterms.typeJournal Article/Review


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Attribution-NonCommercial 4.0 International
Except where otherwise noted, this item's licence is described as Attribution-NonCommercial 4.0 International