kmos: A lattice kinetic Monte Carlo framework

Published: 1 January 2014| Version 1 | DOI: 10.17632/f466r2p8yb.1
Contributors:
Max J. Hoffmann,
Sebastian Matera,
Karsten Reuter

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where site-specificity of all elementary reactions allows a mapping onto a lattice of discrete active sites, can be addressed within the particularly efficient lattice kMC approach. To this end we describe the versatile kmos software package, which offers a most user-friendly implementation, execution, and evaluation of lattice kMC mo... Title of program: kmos Catalogue Id: AESU_v1_0 Nature of problem Microkinetic simulations of complex reaction networks with all elementary processes occurring at active sites of a static lattice. Versions of this program held in the CPC repository in Mendeley Data AESU_v1_0; kmos; 10.1016/j.cpc.2014.04.003

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