Searching for transition paths in multidimensional space with a fixed repulsive bias potential

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorTrushin, O. S.
dc.contributor.authorSalo, P.
dc.contributor.authorAla-Nissilä, Tapio
dc.contributor.authorYing, S. C.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-04-28T09:45:39Z
dc.date.available2015-04-28T09:45:39Z
dc.date.issued2004
dc.description.abstractAn efficient method for searching for transition paths in a multidimensional configuration space is proposed. It is based on using a fixed, locally repulsive bias potential, which forces the system to move from a given initial state to a different final state. This simple method is very effective in determining nearby configurations and possible transition paths for many-particle systems. Once the approximate transition paths are known, the corresponding activation energies can be computed using, e.g., the nudged elastic band method. The usefulness of the present method is demonstrated for both classical and quantum-mechanical systems.en
dc.description.versionPeer revieweden
dc.format.extent033405/1-4
dc.format.mimetypeapplication/pdfen
dc.identifier.citationTrushin, O. S. & Salo, P. & Ala-Nissilä, Tapio & Ying, S. C. 2004. Searching for transition paths in multidimensional space with a fixed repulsive bias potential. Physical Review B. Volume 69, Issue 3. P. 033405/1-4. ISSN 1098-0121 (printed). DOI: 10.1103/physrevb.69.033405.en
dc.identifier.doi10.1103/physrevb.69.033405
dc.identifier.issn1098-0121 (printed)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/15815
dc.identifier.urnURN:NBN:fi:aalto-201504282476
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseriesVolume 69, Issue 3
dc.rights© 2004 American Physical Society (APS). http://www.aps.orgen
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keywordcomputational techniquesen
dc.subject.keywordnumerical methodsen
dc.subject.keywordpotential energy surfaceen
dc.subject.keywordtransition pathsen
dc.subject.keywordtransition stateen
dc.subject.otherPhysicsen
dc.titleSearching for transition paths in multidimensional space with a fixed repulsive bias potentialen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
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