Locally activated Monte Carlo method for long-time-scale simulations

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Kaukonen, M.
dc.contributor.author Peräjoki, J.
dc.contributor.author Nieminen, Risto M.
dc.contributor.author Jungnickel, G.
dc.contributor.author Frauenheim, Th.
dc.date.accessioned 2015-08-12T09:01:13Z
dc.date.available 2015-08-12T09:01:13Z
dc.date.issued 2000
dc.identifier.citation Kaukonen, M. & Peräjoki, J. & Nieminen, Risto M. & Jungnickel, G. & Frauenheim, Th. 2000. Locally activated Monte Carlo method for long-time-scale simulations. Physical Review B. Volume 61, Issue 2. 980-987. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.61.980. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17382
dc.description.abstract We present a technique for the structural optimization of atom models to study long time relaxation processes involving different time scales. The method takes advantage of the benefits of both the kinetic Monte Carlo (KMC) and the technimolecular dynamics simulation techniques. In contrast to ordinary KMC, our method allows for an estimation of a true lower limit for the time scale of a relaxation process. The scheme is fairly general in that neither the typical pathways nor the typical metastable states need to be known prior to the simulation. It is independent of the lattice type and the potential which describes the atomic interactions. It is adopted to study systems with structural and/or chemical inhomogeneity which makes it particularly useful for studying growth and diffusion processes in a variety of physical systems, including crystalline bulk, amorphous systems, surfaces with adsorbates, fluids, and interfaces. As a simple illustration we apply the locally activated Monte Carlo to study hydrogen diffusion in diamond. en
dc.format.extent 980-987
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 61, Issue 2
dc.rights © 2000 American Physical Society (APS). This is the accepted version of the following article: Kaukonen, M. & Peräjoki, J. & Nieminen, Risto M. & Jungnickel, G. & Frauenheim, Th. 2000. Locally activated Monte Carlo method for long-time-scale simulations. Physical Review B. Volume 61, Issue 2. 980-987. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.61.980, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.61.980. en
dc.subject.other Physics en
dc.title Locally activated Monte Carlo method for long-time-scale simulations en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword atom models en
dc.subject.keyword kinetic Monte Carlo techniques en
dc.subject.keyword simulation techniques en
dc.identifier.urn URN:NBN:fi:aalto-201508113994
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.61.980
dc.type.version Final published version en


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