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dc.contributor.authorWales, Daviden
dc.date.accessioned2019-02-14T00:30:22Z
dc.date.available2019-02-14T00:30:22Z
dc.date.issued2017-03-22en
dc.identifier.issn2470-0045
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/289382
dc.description.abstractA general scheme is derived to connect transitions in configuration space with features in the heat capacity. A formulation in terms of occupation probabilities for local minima that define the potential energy landscape provides a quantitative description of how contributions arise from competition between different states. The theory does not rely on a structural interpretation for the local minima, so it is equally applicable to molecular energy landscapes and the landscapes defined by abstract functions. Applications are presented for low-temperature solid-solid transitions in atomic clusters, which involve just a few local minima with different morphologies, and for cluster melting, which is driven by the landscape entropy associated with the more numerous high-energy minima. Analyzing these features in terms of the balance between states with increasing and decreasing occupation probabilities provides a direct interpretation of the underlying transitions. This approach enables us to identify a qualitatively different transition that is caused by a single local minimum associated with an exceptionally large catchment volume in configuration space for a machine learning landscape.
dc.description.sponsorshipepsrc
dc.format.mediumPrint-Electronicen
dc.languageengen
dc.titleDecoding heat capacity features from the energy landscape.en
dc.typeArticle
prism.issueIdentifier3-1en
prism.publicationDate2017en
prism.publicationNamePhysical review. Een
prism.startingPage030105
prism.volume95en
dc.identifier.doi10.17863/CAM.36630
dcterms.dateAccepted2017-03-20en
rioxxterms.versionofrecord10.1103/physreve.95.030105en
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2017-03-22en
dc.contributor.orcidWales, David [0000-0002-3555-6645]
dc.identifier.eissn2470-0053
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/N035003/1)
rioxxterms.freetoread.startdate2018-03-22


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