Assessing the efficiency of first-principles basin-hopping sampling

Details Assessing the efficiency of first-principles basin-hopping sampling Assessing the efficiency of first-principles basin-hopping sampling

2008-11-15

arxiv.org/abs/0811.2465v1

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1103/PhysRevB.79.085412

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.

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