Assessing the efficiency of first-principles basin-hopping sampling

Abstract

We present a systematic performance analysis of first-principles basin-hopping (BH) runs, with the target to identify all low-energy isomers of small Si and Cu clusters described within density-functional theory. As representative and widely employed move classes we focus on single-particle and collective moves, in which one or all atoms in the cluster at once are displaced in a random direction by some prescribed move distance, respectively. The analysis provides detailed insights into the bottlenecks and governing factors for the sampling efficiency, as well as simple rules-of-thumb for near-optimum move settings, that are intriguingly independent of the distinctly different chemistry of Si and Cu. At corresponding settings, the observed performance of the BH algorithm employing two simple, general-purpose move classes is already very good, and for the small systems studied essentially limited by frequent revisits to a few dominant isomers.

11 pages including 8 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

References in corpus (4)

• Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
• Molecular geometry optimization with a genetic algorithm
• On the Thermodynamics of Global Optimization
• Nature of Ar bonding to small Co_n^+ clusters and its effect on the structure determination by far-infrared absorption spectroscopy

Cited by in corpus (8)

• The performance of Minima Hopping and Evolutionary Algorithms for cluster structure prediction
• Unraveling the Planar-Globular Transition in Gold Nanoclusters through Evolutionary Search
• Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks
• Multi-Doping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit
• $M$Si${}_{20}$H${}_{20}$ Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials
• On the stability of "non-magic" endohedrally doped Si clusters: A first-principles sampling study of MSi16^+ (M =Ti,V,Cr)
• Global Structure Search for Molecules on Surfaces: Efficient Sampling with Curvilinear Coordinates
• A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer