Fast Global Optimization of Difficult Lennard-Jones Clusters
Computational Optimization and Applications
Approximate energy minimization for large Lennard-Jones clusters
Journal of Global Optimization
Global Optimization on Funneling Landscapes
Journal of Global Optimization
Equivalent formulations and necessary optimality conditions for the Lennard–Jones problem
Journal of Global Optimization
Efficient Algorithms for Large Scale Global Optimization: Lennard-Jones Clusters
Computational Optimization and Applications
Solving molecular distance geometry problems by global optimization algorithms
Computational Optimization and Applications
A distributed agent-based approach for simulation-based optimization
Advanced Engineering Informatics
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This paper summarizes the current state of knowledge concerning putative global minima of the potential energy function for Lennard-Jones clusters, an intensely studied molecular conformation problem. Almost all known exceptions to global optimality of the well-known Northby multilayer icosahedral conformations for microclusters are shown to be minor variants of that geometry. The truly exceptional case of face-centered cubic lattice conformations is examined and connections are made with the macrocluster problem. Several types of algorithms and their limitations are explored, and a new variation on the growth sequence idea is presented and shown to be effective for both small and large clusters.