Marco Locatelli

The global optimization of Morse clusters by potential energy transformations

  • Jon P. K. Doye
  • Marco Locatelli
  • Robert H. Leary
  • Fabio Schoen
    • Categories Basic Sciences Applications, Biomedical Applications, Stochastic Approaches

    The Morse potential is a simple model pair potential that has a single parameter $\rho$ which determines the width of the potential well and allows a wide variety of materials to be modelled. Morse clusters provide a particularly tough test system for global optimization algorithms, and one that is highly relevant to methods that are … Read more

    New global optima for Morse clusters at $\rho=8$

  • Marco Locatelli
  • Fabio Schoen
    • Categories Basic Sciences Applications, Stochastic Approaches Tags , ,

    We recently discovered 5 new putative globally optimum configurations for Morse clusters at $\rho=8$. This report contains some algorithmic details as well as the structures determined with our method. CitationTechnical Report DSI 3-2003, Dipartimento di Sistemi e Informatica, Università degli Studi di Firenze, Firenze, 2003.ArticleDownload View PDF

    Efficient Algorithms for Large Scale Global Optimization: Lennard-Jones clusters

  • Marco Locatelli
  • Fabio Schoen
    • Categories Chemical Engineering, Stochastic Approaches Tags , , , , ,

    A standard stochastic global optimization method is applied to the challenging problem of finding the minimum energy conformation of cluster of identical atoms interacting through the Lennard-Jones potential. The method proposed is based on the use of a two-phase local search procedure which is capable of significantly enlarge the basin of attraction of the global … Read more