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A multi-scale code for flexible hybrid simulations using ASE framework
PrePrint
ISSN: 1521-9615
Olga Lopez-Acevedo, Aalto University, Espoo
Lauri Leukkunen, Aalto University, Espoo
Tuukka Verho, Aalto University, Espoo
Multi-scale computer simulations combine the computationally efficient classical algorithms with more expensive but also more accurate ab-initio quantum mechanical algorithms. This work describes one implementation of multi-scale computations using the Atomistic Simulation Environment (ASE). This implementation can mix classical codes like LAMMPS and the Density Functional Theory-based GPAW. Any combination of codes linked via the ASE interface however can be mixed. We also introduce a framework to easily add classical force fields calculators for ASE using LAMMPS, which also allows harnessing the full performance of classical-only molecular dynamics. Our work makes it possible to combine different simulation codes, quantum mechanical or classical, with great ease and minimal coding effort.
Citation:
Olga Lopez-Acevedo, Lauri Leukkunen, Tuukka Verho, "A multi-scale code for flexible hybrid simulations using ASE framework," Computing in Science and Engineering, 25 June 2013. IEEE computer Society Digital Library. IEEE Computer Society, <http://doi.ieeecomputersociety.org/10.1109/MCSE.2013.51>
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