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Locating transition states on potential energy surfaces by the gentlest ascent dynamics

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dc.contributor.authorBofill i Villà, Josep M.
dc.contributor.authorQuapp, Wolfgang
dc.contributor.authorCaballero Puig, Marc
dc.date.accessioned2020-03-18T09:24:32Z
dc.date.available2020-03-18T09:24:32Z
dc.date.issued2013-08-02
dc.date.updated2020-03-18T09:24:32Z
dc.description.abstractThe system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) has been derived which was previously proposed [W. E and X. Zhou, Nonlinearity 24, 1831 (2011)]. For this purpose we use diverse projection operators to a given initial direction. Using simple examples we explain the two possibilities of a GAD curve: it can directly find the transition state by a gentlest ascent, or it can go the roundabout way over a turning point and then find the transition state going downhill along its ridge. An outlook to generalised formulas for higher order saddle-points is added.
dc.format.extent6 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec643389
dc.identifier.issn0009-2614
dc.identifier.urihttps://hdl.handle.net/2445/152911
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2013.07.074
dc.relation.ispartofChemical Physics Letters, 2013, vol. 583, p. 203-208
dc.relation.urihttps://doi.org/10.1016/j.cplett.2013.07.074
dc.rights(c) Elsevier B.V., 2013
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.sourceArticles publicats en revistes (Química Inorgànica i Orgànica)
dc.subject.classificationCatàlisi
dc.subject.classificationAlgorismes computacionals
dc.subject.classificationQuímica física
dc.subject.otherCatalysis
dc.subject.otherComputer algorithms
dc.subject.otherPhysical and theoretical chemistry
dc.titleLocating transition states on potential energy surfaces by the gentlest ascent dynamics
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/acceptedVersion

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