The optimal geometry of Lennard-Jones clusters: 148–309

This paper deals with the global optimization problem of determining the n-atom cluster configuration that yields the minimum Lennard-Jones potential energy. To approach this problem we propose a genetic algorithm combined with a stochastic search procedure on icosahedral lattices. Although the pote...

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Veröffentlicht in:Computer physics communications Jg. 123; H. 1; S. 87 - 96
Hauptverfasser: Romero, David, Barrón, Carlos, Gómez, Susana
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Amsterdam Elsevier B.V 01.12.1999
Elsevier Science
Schlagworte:
Algorithms for functional approximation
Atomic and molecular clusters
Atomic and molecular physics
Exact sciences and technology
Genetic algorithm
Geometry, differential geometry, and topology
Global optimization
Icosahedral lattice
Lennard-Jones cluster
Mathematical methods in physics
Numerical approximation and analysis
Physics
Studies of special atoms, molecules and their ions; clusters
Lennard-Jones cluster
Global optimization
Genetic algorithm
Icosahedral lattice
Theoretical study
Global optimum
Lennard Jones model
Atomic clusters
Genetic algorithms
Icosahedral phase
ISSN:0010-4655, 1879-2944
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Zusammenfassung:This paper deals with the global optimization problem of determining the n-atom cluster configuration that yields the minimum Lennard-Jones potential energy. To approach this problem we propose a genetic algorithm combined with a stochastic search procedure on icosahedral lattices. Although the potentials obtained with our method for n=148,…,309 are in fact only upper bounds for the global minima, we believe that most of these upper bounds are tight. We provide a geometrical description of the optimal configurations found, whose structures are either icosahedral or Marks decahedral in character. Also, we were able to discover a novel morphology – called FD here – for Lennard-Jones atomic clusters.
ISSN:0010-4655
1879-2944
DOI:10.1016/S0010-4655(99)00259-3