Local search based heuristics for global optimization: Atomic clusters and beyond

• Published in: European journal of operational research 2012-10, Vol.222 (1), p.1-9
• Main Authors: Locatelli, Marco, Schoen, Fabio
• Format: Article
• Language: English
• Subjects: Algorithmics. Computability. Computer arithmetics; Applied sciences; Atomic and molecular physics; Atomic clusters; Atoms & subatomic particles; Basin Hopping; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Computer science; control theory; systems; Coupled cluster theory; Diversification; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Global Optimization; Heuristic; Mathematical problems; Mathematical programming; Neighborhood structures; Operational research and scientific management; Operational research. Management science; Operations research; Optimization; Optimization algorithms; Physics; Population based methods; Studies; Theoretical computing
• ISSN: 0377-2217; 1872-6860
• DOI: 10.1016/j.ejor.2012.04.010

► We provide a general purpose scheme for the optimization of multimodal functions. ► We show the benefits of population based methods promoting diversity among solutions. ► We present up-to-date results on the optimization of large scale atomic clusters. Finding good solutions to large scale, hard, global optimization problems, is a demanding task with many relevant applications. It is well known that, in order to tackle a difficult problem, an algorithm has to incorporate all of the available information on the problem domain. However, as we will show in this paper, some general purpose methods and the ideas on which they are built can provide guidance towards the efficient solution of difficult instances. Most of this paper will be devoted to heuristic techniques applied to the problem of finding a minimum energy configuration of a cluster of atoms in R3. This is a very relevant problem with a large set of applications which has triggered considerable research efforts in the last decade. We will show how some relatively simple ideas can be used to generate fairly efficient methods which have been employed to discover many new cluster structures. In this paper we will introduce some of the main algorithmic ideas which have proven to be particularly successful in the field of global optimization applied to atomic cluster conformation problems. We will mainly discuss Basin Hopping methods, as well as their population–based variant, and some specific technique based on “direct moves”. These methods, although designed for the specific problem, have a much wider applicability. In fact, one of the aims of this paper is also that of suggesting that similar ideas can be employed in order to design innovative methods even for totally different global optimization problems, like, e.g., circle packing and space trajectory planning.