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dc.contributor.authorMartiniani, S
dc.contributor.authorStevenson, JD
dc.contributor.authorWales, DJ
dc.contributor.authorFrenkel, D
dc.date.accessioned2017-11-17T11:13:01Z
dc.date.available2017-11-17T11:13:01Z
dc.date.issued2014
dc.identifier.issn2160-3308
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/269367
dc.description.abstractThe theoretical analysis of many problems in physics, astronomy and applied mathematics requires an efficient numerical exploration of multimodal parameter spaces that exhibit broken ergodicity. Monte Carlo methods are widely used to deal with these classes of problems, but such simulations suffer from a ubiquitous sampling problem: the probability of sampling a particular state is proportional to its entropic weight. Devising an algorithm capable of sampling efficiently the full phase space is a long-standing problem. Here we report a new hybrid method for the exploration of multimodal parameter spaces exhibiting broken ergodicity. Superposition enhanced nested sampling (SENS) combines the strengths of global optimization with the unbiased/athermal sampling of nested sampling, greatly enhancing its efficiency with no additional parameters. We report extensive tests of this new approach for atomic clusters that are known to have energy landscapes for which conventional sampling schemes suffer from broken ergodicity. We also introduce a novel parallelization algorithm for nested sampling.
dc.publisherAmerican Physical Society (APS)
dc.titleSuperposition enhanced nested sampling
dc.typeArticle
prism.issueIdentifier3
prism.publicationDate2014
prism.publicationNamePhysical Review X
prism.volume4
dc.identifier.doi10.17863/CAM.15578
rioxxterms.versionofrecord10.1103/PhysRevX.4.031034
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2014-01-01
dc.contributor.orcidMartiniani, Stefano [0000-0003-2028-2175]
dc.contributor.orcidWales, David [0000-0002-3555-6645]
dc.contributor.orcidFrenkel, Daan [0000-0002-6362-2021]
dc.identifier.eissn2160-3308
dc.publisher.urlhttp://dx.doi.org/10.1103/PhysRevX.4.031034
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/I001352/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/I000844/1)
pubs.funder-project-idThe Royal Society (wm072834)
pubs.funder-project-idEuropean Research Council (227758)
pubs.funder-project-idEuropean Commission (275544)
cam.issuedOnline2014-08-29


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