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

  • Authors:

  • Juan Carlos Ruiz;Luis Rincón

  • Affiliations:

  • (Correspd. E-mail: jruiz@ula.ve) Departamento de Física, Universidad de Oriente, Cumaná-6101, Venezuela;Departamento de Química, Facultad de Ciencias, Universidad de los Andes, Mérida-5101, Venezuela

  • Venue:
  • Journal of Computational Methods in Sciences and Engineering - II Congress of Theoretical and Computational Physical Chemistry, Choroni, Venezuela, 2008
  • Year:
  • 2009

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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.