Olga Lopez-Acevedo , Aalto University, Espoo
Lauri Leukkunen , Aalto University, Espoo
Tuukka Verho , Aalto University, Espoo
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2013.51
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.
Olga Lopez-Acevedo, Lauri Leukkunen, Tuukka Verho, "A multi-scale code for flexible hybrid simulations using ASE framework", Computing in Science & Engineering, , no. 1, pp. 1, PrePrints PrePrints, doi:10.1109/MCSE.2013.51