Global optimization of binary Lennard-Jones clusters

  • Authors:
  • Andrea Cassioli;Marco Locatelli;Fabio Schoen

  • Affiliations:
  • DSI - Universita degli Studi di Firenze, Firenze, Italy;DI - Universita di Torino, Torino, Italy;DSI - Universita degli Studi di Firenze, Firenze, Italy

  • Venue:
  • Optimization Methods & Software - GLOBAL OPTIMIZATION
  • Year:
  • 2009

Quantified Score

Hi-index 0.00

Visualization

Abstract

In this paper we present our experience with the optimization of atomic clusters under the binary Lennard-Jones potential. This is a generalization of the single atom type Lennard-Jones model to the case in which atoms of two different types (and 'sizes') interact within the same cluster. This problem has a combinatorial structure which increases complexity and requires strategies to be revised in order to take into account such new aspects. Our approach has been a very effective one: we have been able not only to confirm most putative optima listed in the Cambridge Cluster Database, but also to find 95 improved solutions.