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[Licence| Download | New Version Template] aesu_v1_0.tar.gz(2712 Kbytes)
Manuscript Title: kmos: A lattice kinetic Monte Carlo framework
Authors: Max J. Hoffmann, Sebastian Matera, Karsten Reuter
Program title: kmos
Catalogue identifier: AESU_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)2138
Programming language: Python 16.4%, fortran90: 83.6%.
Computer: PC, Mac.
Operating system: Linux, Mac, Windows.
RAM: 100MB+
Keywords: Kinetic Monte Carlo, Microkinetic modeling, First-principles multi-scale modeling, Lattice kMC, Heterogeneous catalysis, Code-generator framework, Graphical user interface, Python, Fortran90, Application programming interface, Open source.
Classification: 7.7, 16.12.

External routines: ASE, Numpy, f2py, python-lxml

Nature of problem:
Microkinetic simulations of complex reaction networks with all elementary processes occurring at active sites of a static lattice.

Solution method:
Efficient lattice kinetic Monte Carlo solution of the Markovian master equation underlying the reaction network.

Unusual features:
The framework implements a Fortran90 code generator

Running time:
From 10 seconds to 10 hours