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dc.contributor.authorMones, Letif
dc.contributor.authorOrtner, Christoph
dc.contributor.authorCsányi, Gábor
dc.date.accessioned2018-11-13T00:30:39Z
dc.date.available2018-11-13T00:30:39Z
dc.date.issued2018-09-18
dc.identifier.issn2045-2322
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/284958
dc.description.abstractA class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms, decompose it and retain only its positive definite part to construct a sparse preconditioner matrix. The construction requires only the computation of the gradient of the corresponding molecular mechanical terms that are already available in popular force field software packages. For molecular crystals, the preconditioner can be combined straightforwardly with the exponential preconditioner recently introduced for periodic systems. The efficiency is demonstrated on several systems using empirical, semiempirical and ab initio potential energy surfaces.
dc.format.mediumElectronic
dc.languageeng
dc.publisherSpringer Science and Business Media LLC
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titlePreconditioners for the geometry optimisation and saddle point search of molecular systems.
dc.typeArticle
prism.issueIdentifier1
prism.publicationDate2018
prism.publicationNameSci Rep
prism.startingPage13991
prism.volume8
dc.identifier.doi10.17863/CAM.32329
dcterms.dateAccepted2018-08-14
rioxxterms.versionofrecord10.1038/s41598-018-32105-x
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2018-09-18
dc.identifier.eissn2045-2322
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/J022012/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P022596/1)
cam.issuedOnline2018-09-18


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