Basin-hopping

In applied mathematics, Basin-hopping is a global optimization technique that iterates by performing random perturbation of coordinates, performing local optimization, and accepting or rejecting new coordinates based on a minimized function value.[1] The algorithm was described in 1997 by David J. Wales and Jonathan Doye.[2] It is a particularly useful algorithm for global optimization in very high-dimensional landscapes, such as finding the minimum energy structure for molecules. Inspired from Monte-Carlo Minimization first suggested by Li and Scheraga.

An animation of the basin-hopping algorithm finding the icosahedral global minimum for a 13 atom Lennard-Jones cluster.

References
  1. "scipy.optimize.basinhopping — SciPy v1.0.0 Reference Guide". docs.scipy.org. Retrieved 2018-04-20.
  2. Wales, David J.; Doye, Jonathan P. K. (1997-07-10). "Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms". The Journal of Physical Chemistry A. 101 (28): 5111–5116. arXiv:cond-mat/9803344. Bibcode:1997JPCA..101.5111W. doi:10.1021/jp970984n.


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