| Title: | Kinetic activation-relaxation technique |
| Author(s): | Beland LK; Brommer P; El-Mellouhi F; Joly JF; Mousseau N; |
| Address: | "Departement de Physique and Regroupement Quebecois sur les Materiaux de Pointe, Universite de Montreal, C.P. 6128, Succursale Centre-Ville, Montreal, Quebec, Canada H3C 3J7. laurent.karim.beland@umontreal.ca" |
| Journal Title: | Phys Rev E Stat Nonlin Soft Matter Phys |
| DOI: | 10.1103/PhysRevE.84.046704 |
| ISSN/ISBN: | 1550-2376 (Electronic) 1539-3755 (Linking) |
| Abstract: | "We present a detailed description of the kinetic activation-relaxation technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials with atoms in off-lattice positions or with elastic deformations that cannot be handled with standard KMC approaches. In addition to presenting the various elements of the algorithm, we demonstrate the general character of k-ART by applying the algorithm to three challenging systems: self-defect annihilation in c-Si (crystalline silicon), self-interstitial diffusion in Fe, and structural relaxation in a-Si (amorphous silicon)" |
| Notes: | "PubMed-not-MEDLINEBeland, Laurent Karim Brommer, Peter El-Mellouhi, Fedwa Joly, Jean-Francois Mousseau, Normand eng 2011/12/21 Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Oct; 84(4 Pt 2):046704. doi: 10.1103/PhysRevE.84.046704. Epub 2011 Oct 17" |
