Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

Accueil > Publications > Publications par année > Année 2005

Numerical simulations of the shape and ’phase transitions’ in finite systems

Molecular simulations are very convenient to get insight into the structure and thermal behaviour of small atomic clusters. In this paper, we show how the classical Monte Carlo method can be used to tackle both the global optimization problem of molecular structure and the finite temperature properties. Smarter schemes to compute the caloric curves are also illustrated in the example of the histogram reweighting method.

Voir en ligne : Eur. J. Phys., 26, S23-S30 (2005)