Energy landscapes of atomic clusters as black box Optimization benchmarks

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

We present the energy minimization of atomic clusters as a promising problem class for continuous black box optimization benchmarks. Finding the arrangement of atoms that minimizes a given potential energy is a specific instance of the more general class of geometry optimization or packing problems, which are generally NP-complete. Atomic clusters are a well-studied subject in physics and chemistry. From the large set of available cluster optimization problems, we propose two specific instances: Cohn-Kumar clusters and Lennard-Jones clusters. The potential energies of these clusters are governed by distance-dependent pairwise interaction potentials. The resulting collection of landscapes is composed of smooth and rugged single-funnel topologies, as well as tunable double-funnel topologies. In addition, all problems possess a feature that is not covered by the synthetic functions in current black box optimization test suites: isospectral symmetry. This property implies that any atomic arrangement is uniquely defined by the pairwise distance spectrum, rather than the absolute atomic positions. We hence suggest that the presented problem instances should be included in black box optimization benchmark suites.

Details

Original languageEnglish
Pages (from-to)543-573
Number of pages31
JournalEvolutionary Computation
Volume20
Issue number4
Publication statusPublished - Dec 2012
Peer-reviewedYes
Externally publishedYes

External IDs

PubMed 22779442
ORCID /0000-0003-4414-4340/work/159608293

Keywords

ASJC Scopus subject areas

Keywords

  • Atomic cluster, Black box optimization benchmark, CMA-ES, Energy landscape, Ground state