An algorithm based on Wang-Landau sampling for finding the global minimum of atomic clusters

Abstract:

In this work we present an algorithm for finding the global minimum of the energy in atomic clusters. The proposed algorithm combines the Monte-Carlo Wang-Landau random walk, local minimizations and heuristic moves of the energetic surface atoms. We test the algorithm with the optimizations of Lennard-Jones clusters. The algorithm is able to obtain each one of the global energy minima that are reported for Lennard-Jones clusters between 2 and 150 atoms. © 2009 - IOS Press and the authors. All rights reserved.

Año de publicación:

2009

Keywords:

• Monte Carlo simulations
• Lennard-Jones clusters
• Wang-Landau algorithm
• Global minimization

Fuente:

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scopus