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Hybrid quantum/classical modeling of material systems

The "Learn on the Fly" molecular dynamics scheme
: Moras, G.; Choudhury, R.; Kermode, J.R.; Csanyi, G.; Payne, M.C.; Vita, A. de


Dumictrica, T.:
Trends in computational nanomechanics : Transcending length and time scales
Dordrecht: Springer, 2010 (Challenges and advances in computational chemistry and physics 9)
ISBN: 978-1-4020-9784-3 print
ISBN: 978-1-4020-9785-0 online
Book Article
Fraunhofer IWM ()
quantum atomistics; classical atomistics; hybrid modeling; multiscale computations

The atomistic simulation of many processes in materials involves large-size model systems where different levels of complexity need to be described simultaneously. While accurate quantum mechanical simulations of large-size systems are usually not affordable, less computationally intensive classical models are not suitable for the description of many chemical processes. Hybrid (quantum/classical) modelling schemes are required in these circumstances. Here, we describe the Learn on the fly (LOTF) hybrid molecular dynamics scheme. Some technical aspects of this technique are illustrated through a series of examples of its applications to multiscale processes in silicon.