Basin Hopping

Basin Hopping#

Basin hopping is a Monte Carlo method in which the energy of each configuration is taken to be the energy of a local minimum [BH_WD97].

At each basin hopping step the client will print out:

  • the current energy (current),

  • the trial energy (trial),

  • the lowest energy found (global min),

  • the number of force calls needed to minimize the structure (fc),

  • the acceptance ratio (ar),

  • and the current max displacement (md).

Notes#

  • eOn defaults to letting displacements occur from minimized structures as per the method of White and Mayne [BH_WM98], which is controlled by siginificant_structure

  • The occasional jumping variant of Iwamatsu and Okabe [BH_IO04] is also implemented, and is controlled by jump_max.

Configuration#

[Basin Hopping]

Changed in version 3.1_TBA: In TOML, this will be [Basin_Hopping]

References#

[BH_IO04]

Masao Iwamatsu and Yutaka Okabe. Basin hopping with occasional jumping. Chemical Physics Letters, 399(4):396–400, December 2004. doi:10.1016/j.cplett.2004.10.032.

[BH_WD97]

David J. Wales and Jonathan P. K. Doye. 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, July 1997. doi:10.1021/jp970984n.

[BH_WM98]

Ronald P White and Howard R Mayne. An investigation of two approaches to basin hopping minimization for atomic and molecular clusters. Chemical Physics Letters, 289(5-6):463–468, June 1998. doi:10.1016/S0009-2614(98)00431-X.

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