Options
2003
Conference Paper
Titel
Tuning force fields for the simulation of large systems
Abstract
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.
Language
English