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Genetic Algorithms for the Geometry Optimization of Atomic and Molecular Clusters

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Abstract:

Clusters, aggregates of a few to thousands of atoms or molecules, have been intensively studied during the past 20 years due to their importance in physics, chemistry, biochemistry and material science, as well as their potential applications as building blocks in nanoscience and nanotechnology. Determination of the ground-state geometries of clusters is a well-known nondeterministic polynomial-time hard problem because of the numerous structural isomers on the potential energy surface. To overcome this difficulty and to explore the magic number clusters with high stability, genetic algorithms were introduced and developed in the global optimization of cluster geometry. In this article, we review the methodological developments of genetic algorithms in cluster science and present their broad applications for the geometry optimization of atomic and molecular clusters. In detail, benchmark studies on the noble gas clusters modeled by the Lennard-Jones potential based on different global optimization approaches are summarized and discussed. Applications of the genetic algorithm to the realistic clusters such as metal clusters, semiconductor clusters, alloy and compound clusters, and molecular clusters are presented. The virtues, limitation and future improvement of the genetic algorithm for the geometry optimization of clusters are remarked.

Keywords: AB INITIO; ALLOY; ALUMINUM; CARBON; CERIUM; CHROMIUM; CLUSTER; COBALT; COPPER; CROSSOVER; DFT; FULLERENE; GENETIC ALGORITHM; GLOBAL OPTIMIZATION; GOLD; LANTHANUM; LENNARD-JONES CLUSTER; LOCAL MINIMIZATION; MANY-BODY POTENTIAL; METAL; MOLECULAR DYNAMICS; MONTE CARLO; MUTATION; NICKEL; PALLADIUM; PLATINUM; POTASSIUM; POTENTIAL ENERGY SURFACE; PRASEODYMIUM; RHODIUM; SELECTION; SEMICONDUCTOR; SILICON; SIMULATED ANNEALING; SODIUM; TIGHT-BINDING; TITANIUM; VANADIUM; WATER; ZIRCONIUM

Document Type: Review Article

DOI: http://dx.doi.org/10.1166/jctn.2004.010

Publication date: September 1, 2004

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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