Global optimization for molecular clusters using a new smoothing approach

Citation
Cs. Shao et al., Global optimization for molecular clusters using a new smoothing approach, J GLOB OPT, 16(2), 2000, pp. 167-196
Citations number
27
Categorie Soggetti
Engineering Mathematics
Journal title
JOURNAL OF GLOBAL OPTIMIZATION
ISSN journal
09255001 → ACNP
Volume
16
Issue
2
Year of publication
2000
Pages
167 - 196
Database
ISI
SICI code
0925-5001(200002)16:2<167:GOFMCU>2.0.ZU;2-M
Abstract
Strategies involving smoothing of the objective function have been used to help solve difficult global optimization problems arising in molecular chem istry. This paper proposes a new smoothing approach and examines some basic issues in smoothing for molecular configuration problems. We first propose a new, simple algebraic way of smoothing the Lennard-Jones energy function , which is an important component of the energy in many molecular models. T his simple smoothing technique is shown to have close similarities to previ ously-proposed, spatial averaging smoothing techniques. We also present som e experimental studies of the behavior of local and global minimizers under smoothing of the potential energy in Lennard-Jones problems. An examinatio n of minimizer trajectories from these smoothed problems shows significant limitations in the use of smoothing to directly solve global optimization p roblems.