Moras, G.G.MorasChoudhury, R.R.ChoudhuryKermode, J.R.J.R.KermodeCsanyi, G.G.CsanyiPayne, M.C.M.C.PayneVita, A. deA. deVita2022-03-042022-03-042010https://publica.fraunhofer.de/handle/publica/22167510.1007/978-1-4020-9785-0_1The 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.enquantum atomisticsclassical atomisticshybrid modelingmultiscale computations620book article