Basin-hopping

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

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. The method is inspired from Monte-Carlo Minimization first suggested by Li and Scheraga.[3]

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. S2CID 28539701.
3. Li, Z.; Scheraga, H. A. (1987-10-01). "Monte Carlo-minimization approach to the multiple-minima problem in protein folding". Proceedings of the National Academy of Sciences. 84 (19): 6611–6615. Bibcode:1987PNAS...84.6611L. doi:10.1073/pnas.84.19.6611. ISSN 0027-8424. PMC 299132. PMID 3477791.