Eur. Phys. J. D 3, 229-236 (1998)
https://doi.org/10.1007/s100530050170

Monte-Carlo simulations of rotating clusters

Laboratoire Collisions, Agrégats, Réactivité (UMR 5589, CNRS) , IRSAMC, Université Paul Sabatier, 118, Route de Narbonne, 31062 Toulouse Cedex, France

Corresponding author: ^a florent@yosemite.ups-tlse.fr

Received: 27 January 1998
Revised: 15 June 1998
Accepted: 18 June 1998
Published online: 15 September 1998

Abstract

A new scheme for estimating densities of states at non zero angular momentum is proposed, using the Monte-Carlo (MC) and multiple histogram methods. It is based on a rigorous expression of the classical density of states for a rotating system. Two features appear: the centrifugal energy ( angular momentum and I the instantaneous inertia tensor in the center of mass reference frame) is added to the potential energy and the configurational densities of states is weighted by . Comparing the MC results for the 13-atom Lennard-Jones cluster and a calculation based on molecular dynamics (MD) shows that this weight is important if the rotation induces a structural change at a finite temperature. The MC algorithm proves to be much more efficient than MD, even at finite .