An alternative derivation of ring-polymer molecular dynamics transition-state theory.
dc.contributor.author | Hele, Timothy JH | |
dc.contributor.author | Althorpe, Stuart C | |
dc.date.accessioned | 2016-04-27T14:50:35Z | |
dc.date.available | 2016-04-27T14:50:35Z | |
dc.date.issued | 2016-05-07 | |
dc.identifier.citation | Hele & Althorpe. Journal of Chemical Physics (2016) | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | https://www.repository.cam.ac.uk/handle/1810/255759 | |
dc.description.abstract | In 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.sponsorship | We acknowledge funding from the UK Science and Engineering Research Council. TJHH also acknowledges a Research Fellowship from Jesus College, Cambridge. | |
dc.language | English | |
dc.language.iso | en | |
dc.publisher | AIP Publishing | |
dc.rights | Attribution-NonCommercial 4.0 International | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/4.0/ | |
dc.title | An alternative derivation of ring-polymer molecular dynamics transition-state theory. | |
dc.type | Article | |
dc.description.version | This is the author accepted manuscript. It is currently under an indefinite embargo pending publication by the American Institute of Physics. | |
prism.publicationDate | 2016 | |
prism.publicationName | J Chem Phys | |
dc.rioxxterms.funder | EPSRC | |
dcterms.dateAccepted | 2016-04-13 | |
rioxxterms.versionofrecord | 10.1063/1.4947589 | |
rioxxterms.version | AM | |
rioxxterms.licenseref.uri | http://www.rioxx.net/licenses/all-rights-reserved | |
rioxxterms.licenseref.startdate | 2016 | |
dc.contributor.orcid | Hele, Tim [0000-0003-2367-3825] | |
dc.contributor.orcid | Althorpe, Stuart [0000-0003-1288-8070] | |
dc.identifier.eissn | 1089-7690 | |
dc.publisher.url | http://dx.doi.org/10.1063/1.4947589 | |
rioxxterms.type | Journal Article/Review |
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