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A Multiscale Code for Flexible Hybrid Simulations Using ASE Framework
Mar.-Apr. 2014 (vol. 16 no. 2)
pp. 54-62
Lauri Leukkunen, Aalto School of Electrical Engineering
Tuukka Verho, Aalto University
Olga Lopez-Acevedo, Aalto University
Multiscale computer simulations combine the computationally efficient classical algorithms with more expensive--and more accurate--ab initio quantum mechanical algorithms. Here, the authors describe one implementation of multiscale computations using the Atomistic Simulation Environment (ASE). This implementation can mix classical codes including the large-scale atomic/molecular massively parallel simulator (LAMMPS) and the density functional theory-based projector-augmented wave (PAW) implementation designed to work with ASE. Any combination of codes linked via the ASE interface can be mixed. The authors 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. Their work makes it possible to combine different simulation codes (quantum mechanical or classical) with great ease and minimal coding effort.
Index Terms:
Multiscale computing,Scientific computing,Classification algorithms,Computational modeling,Quantum mechanics,Simulation,Quantum computing,scientific computing,object-oriented interfaces,multiscale simulation,computer simulations
Citation:
Lauri Leukkunen, Tuukka Verho, Olga Lopez-Acevedo, "A Multiscale Code for Flexible Hybrid Simulations Using ASE Framework," Computing in Science and Engineering, vol. 16, no. 2, pp. 54-62, Mar.-Apr. 2014, doi:10.1109/MCSE.2013.51
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