Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics SchemeTrends in Computational Nanomechanics

Abstract 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. We describe the “Learn on the fly” (LOTF) hybrid molecular dynamics scheme. Some technical aspects of this technique are illustrated through examples of its applications to multiscale processes in silicon.