Off-lattice pattern recognition scheme for kinetic Monte Carlo simulations

DOI10.1016/J.JCP.2011.12.029MaRDI QIDQ417893zbMATH OpenOpenAlexFDO

Authors Giridhar Nandipati, Abdelkader Kara, Syed Islamuddin Shah, Talat S. Rahman

Publication date 14 May 2012

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1109.0924

zbMATH Keywords

pattern recognitionsurface diffusionkinetic Monte Carlooff latticeself learningthin film growth

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Learning and adaptive systems in artificial intelligence (68T05) Atomic physics (81V45) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Statistical mechanics of polymers (82D60) Dynamics of random walks, random surfaces, lattice animals, etc. in time-dependent statistical mechanics (82C41)

Abstract: We report the development of a new pattern-recognition scheme for the off- lattice self-learning kinetic Monte Carlo (KMC) method that is simple and flex ible enough that it can be applied to all types of surfaces. In this scheme, to uniquely identify the local environment and associated processes involving three-dimensional (3D) motion of an atom or atoms, 3D space around a central atom or leading atom is divided into 3D rectangular boxes. The dimensions and the number of 3D boxes are determined by the type of the lattice and by the ac- curacy with which a process needs to be identified. As a test of this method we present the application of off-lattice KMC with the pattern-recognition scheme to 3D Cu island decay on the Cu(100) surface and to 2D diffusion of a Cu monomer and a dimer on the Cu (111) surface. We compare the results and computational efficiency to those available in the literature.

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Cites work

• The Art of Molecular Dynamics Simulation

Cited in

(4)

• Absorption kinetics of vacancies by cavities in aluminum: numerical characterization of sink strengths and first-passage statistics through Krylov subspace projection and eigenvalue deflation
• Approximating off-lattice kinetic Monte Carlo
• Examining saddle point searches in the context of off-lattice kinetic Monte Carlo
• Study of diffusive processes on metal surfaces with use of self-learning kinetic Monte-Carlo method

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