A Multiscale Code for Flexible Hybrid Simulations Using ASE Framework

L Leukkunen and T Verho and O Lopez-Acevedo, COMPUTING IN SCIENCE & ENGINEERING, 16, 54-62 (2014).

DOI: 10.1109/MCSE.2013.51

Multiscale computer simulations combine computationally efficient classical algorithms with more expensive but more accurate-ab initio quantum mechanical algorithms. This implementation of multiscale computations uses the Atomistic Simulation Environment (ASE) to combine different simulation codes (both classical and quantum mechanical) with ease and minimal coding effort.

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