kmos is a framework that assists in creating, implementing, exchanging, running, and analyzing first-principles kinetic Monte Carlo models
kmos is being developed in the context of heterogeneous catalysis but might be of use in other applications as well. The source code is released under terms of GNU GPLv3. Contributions are quite welcome.
Contributors and Ongoing Projects
- "HDO on different oxide materials"
Byeongjin Baek, (bbaek@uh.edu), University of Houston - "Reactivity of Transition Metal Surfaces"
Luke Rolling, University of Wisconsin-Madison (http://manos.engr.wisc.edu/index.php?q=content/luke-roling) - "Kinetic Monte Carlo modeling of the catalytic hydrogenation of benzene on Pt(111)"
Maxime Van den Bossche, (maxime.vandenbossche@chalmers.se) Master Thesis, 2012, Universiteit Gent - "First-principles Modelling of Diffusion and Entropy in Battery Materials"
Steffen Hartung, TUM Create Singapore - "First-principles kinetic Monte Carlo based reactor modeling"
Dr. Sebastian Matera - "Configurational Entropy Contributions in Adsorbate Spatial Distributions"
Aditya (Ashi) Savara, savaraa.at.ornl.gov - "Multi-lattice kinetic Monte Carlo for CO Oxidation on Pd(100)/PdO(101)√5"
MJ Hoffmann
Download
You can download this project in either zip or tar formats.
You can also clone the project with Git by running:
$ git clone git://github.com/mhoffman/kmos
The source code can be browsed at github.
Documentation
Please refer to the online documentation contained therein.
Authors
Max J. Hoffmann (max.hoffmann.at.ch.tum.de)