Issue No. 02 - Mar.-Apr. (2014 vol. 16)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2013.51
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.
Multiscale computing, Scientific computing, Classification algorithms, Computational modeling, Quantum mechanics, Simulation, Quantum computing,scientific computing, object-oriented interfaces, multiscale simulation, computer simulations
Lauri Leukkunen, Tuukka Verho, Olga Lopez-Acevedo, "A Multiscale Code for Flexible Hybrid Simulations Using ASE Framework", Computing in Science & Engineering, vol. 16, no. , pp. 54-62, Mar.-Apr. 2014, doi:10.1109/MCSE.2013.51