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

Issue title: II Congress of Theoretical and Computational Physical Chemistry, Choroni, Venezuela, 2008

Guest editors: H. Soscunxy, F. Ruettez and A. Sierraltaz

Article type: Research Article

Authors: Ruiz, Juan Carlos^{a; *} | Rincón, Luis^b

Affiliations: [a] Departamento de Física, Universidad de Oriente, Cumaná-6101, Venezuela | [b] Departamento de Química, Facultad de Ciencias, Universidad de los Andes, Mérida-5101, Venezuela | [x] Centro Nacional de Tecnologia Quimica CNTQ, Complejo Tecnologico Simon Rodriguez CTSR, La Carlota, Caracas, Venezuela | [y] Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas IVIC, Caracas, Venezuela

Correspondence: [*] Corresponding author. E-mail: jruiz@ula.ve.

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.

Keywords: Lennard-Jones clusters, global minimization, Monte Carlo simulations, Wang-Landau algorithm

DOI: 10.3233/JCM-2009-0296

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 9, no. 4-6, pp. 215-221, 2009