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

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2000
Major/Subject
Mcode
Degree programme
Language
en
Pages
980-987
Series
Physical Review B, Volume 61, Issue 2
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.
Description
Keywords
atom models, kinetic Monte Carlo techniques, simulation techniques
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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.