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dc.contributor.authorKonwar, Dhrubajiten
dc.contributor.authorBhute, Vijeshen
dc.contributor.authorChatterjee, Abhijiten
dc.date.accessioned2019-06-10T10:34:21Z
dc.date.available2019-06-10T10:34:21Z
dc.date.issued2011-11-07en
dc.identifier.issn1089-7690
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/293505
dc.description.abstractWe present a method called local environment kinetic Monte Carlo (LE-KMC) method for efficiently performing off-lattice, self-learning kinetic Monte Carlo (KMC) simulations of activated processes in material systems. Like other off-lattice KMC schemes, new atomic processes can be found on-the-fly in LE-KMC. However, a unique feature of LE-KMC is that as long as the assumption that all processes and rates depend only on the local environment is satisfied, LE-KMC provides a general algorithm for (i) unambiguously describing a process in terms of its local atomic environments, (ii) storing new processes and environments in a catalog for later use with standard KMC, and (iii) updating the system based on the local information once a process has been selected for a KMC move. Search, classification, storage and retrieval steps needed while employing local environments and processes in the LE-KMC method are discussed. The advantages and computational cost of LE-KMC are discussed. We assess the performance of the LE-KMC algorithm by considering test systems involving diffusion in a submonolayer Ag and Ag-Cu alloy films on Ag(001) surface.
dc.description.sponsorshipThis work was supported by Indian Institute of Technology Kanpur Start-up grant IITK/CHE/20100105
dc.languageengen
dc.publisherAmerican Institute of Physics
dc.titleAn off-lattice, self-learning kinetic Monte Carlo method using local environments.en
dc.typeArticle
prism.endingPage174103
prism.issueIdentifier17en
prism.publicationDate2011en
prism.publicationNameJournal of Chemical Physicsen
prism.startingPage174103
prism.volume135en
dc.identifier.doi10.17863/CAM.24622
dcterms.dateAccepted2011-10-01en
rioxxterms.versionofrecord10.1063/1.3657834en
rioxxterms.versionVoR*
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2011-11-07en
dc.contributor.orcidBhute, Vijesh [0000-0001-9441-7963]
dc.identifier.eissn1089-7690
rioxxterms.typeJournal Article/Reviewen
cam.issuedOnline2011-11-02en
dc.identifier.urlhttps://aip.scitation.org/doi/10.1063/1.3657834en


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