Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563684 | Computational Materials Science | 2009 | 8 Pages |
Abstract
Global optimization methods that are alternative to evolutionary approaches are reviewed. Improvements over the well-known simulated annealing algorithm are discussed. Several finite-temperature sampling methods, including parallel tempering Monte Carlo and flat-histogram approaches, can also be used efficiently to locate low-energy structures. Methods based on deformation of the potential energy surface, as well as dimensional strategies and other tricks, are briefly presented. Some illustrations are provided for different molecular clusters, a simple glass-forming system, as well as a polypeptide.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
F. Calvo,