Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
By David J. Wales, Jonathan P. K. Doye. 1997
We describe a global optimization technique using “basin-hopping” in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features that recent work suggests must be present in an energy landscape for efficient relaxation to the global minimum. The transformation associates any point in configuration space with the local minimum obtained by a geometry optimization started from that point, effectively removing transition state regions from the problem. However, unlike other methods based upon hypersurface deformation, this transformation does not change the global minimum. The lowest known structures are located for all Lennard-Jones clusters up to 110 atoms, including a number that have never been found before in unbiased searches.
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
- Jonas Köhler
- Tuomas P. J. Knowles
- Leon Klein
- Michele Vendruscolo
- Christopher M. Dobson
- Frank No'e
- F. Baletto
- R. Ferrando
Citations in the corpus
- Equivariant Flows: exact likelihood generative learning for symmetric densities (2020, background): “These systems have been extensively studied (Wales & Doye, 1997) and are good candidates for benchmarking structure generation methods.”