Finding transition paths and rate coefficients through accelerated Langevin dynamics

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorChen, L. Y.
dc.contributor.authorYing, S. C.
dc.contributor.authorAla-Nissilä, Tapio
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-04-28T09:44:31Z
dc.date.available2015-04-28T09:44:31Z
dc.date.issued2002
dc.description.abstractWe present a technique to resolve the rare event problem for a Langevin equation describing a system with thermally activated transitions. A transition event within a given time interval (0,tf) can be described by a transition path that has an activation part during (0,tM) and a deactivation part during (tM,tf)(0<tM<tf). The activation path is governed by a Langevin equation with negative friction while the deactivation path by the standard Langevin equation with positive friction. Each transition path carries a given statistical weight from which rate constants and related physical quantities can be obtained as averages over all possible paths. We demonstrate how this technique can be used to calculate activation rates of a particle in a two dimensional potential for a wide range of temperatures where standard molecular dynamics techniques are inefficient.en
dc.description.versionPeer revieweden
dc.format.extent042101/1-4
dc.format.mimetypeapplication/pdfen
dc.identifier.citationChen, L. Y. & Ying, S. C. & Ala-Nissilä, Tapio. 2002. Finding transition paths and rate coefficients through accelerated Langevin dynamics. Physical Review E. Volume 65, Issue 4. P. 042101/1-4. ISSN 1539-3755 (printed). DOI: 10.1103/physreve.65.042101.en
dc.identifier.doi10.1103/physreve.65.042101
dc.identifier.issn1539-3755 (printed)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/15798
dc.identifier.urnURN:NBN:fi:aalto-201504282459
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Een
dc.relation.ispartofseriesVolume 65, Issue 4
dc.rights© 2002 American Physical Society (APS). http://www.aps.orgen
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keywordLangevin equationen
dc.subject.keywordthermally activated transitionsen
dc.subject.otherPhysicsen
dc.titleFinding transition paths and rate coefficients through accelerated Langevin dynamicsen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
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