Tuning force fields for the simulation of large systems

We present some applications of empirical force fields which we have specifically constructed to describe concentration and temperature-induced 2D supramolecular self-assembly phenomena on noble metal surfaces. We also present a novel linear-scaling approach to electronic-structure-based simulations of large Materials Science systems. The algorithm is based on a flexible embedding scheme in which the parameters of an empirical interatomic potential are fitted on the fly", to precise information relevant to localised portions of the system.