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Tuning force fields for the simulation of large systems

: Trimarchi, G.; Albaret, T.; Gumbsch, P.; Meriani, S.; Barth, V.; Vita, A. de

Vincenzini, P.:
Computational modelling and simulation of materials II : Proceedings of the 2nd International Conference "Computational Modelling and Simulation of Materials", of the Forum on New Materials, part of CIMTEC 2002 - 10th International Ceramics Congress and 3rd Forum on New Materials, Florence, Italy, July 14 - 18, 2002
Faenza: Techna Srl, 2003 (Advances in science and technology 36)
ISBN: 88-86538-38-3
International Conference Computational Modelling and Simulation of Materials <2, 2002, Firenze>
Forum on New Materials <3, 2002, Florence>
Convegno Internazionale sulle Moderne Tecnologie Ceramiche (CIMTEC) <10, 2002, Florence>
Fraunhofer IWM ()
simulation; materials science; coupling; embedding

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.