Thermodynamics of Global Optimization

Jonathan P. K. Doye and David J. Wales
Phys. Rev. Lett. 80, 1357 – Published 16 February 1998
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Abstract

Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze a particular method to explain its success in locating global minima on surfaces with a multiple-funnel structure, where trapping in local minima with different morphologies is expected. We find that a key factor in overcoming trapping is the transformation applied to the PES which broadens the thermodynamic transitions. The global minimum then has a significant probability of occupation at temperatures where the free energy barriers between funnels are surmountable.

  • Received 10 June 1997

DOI:https://doi.org/10.1103/PhysRevLett.80.1357

©1998 American Physical Society

Authors & Affiliations

Jonathan P. K. Doye

  • FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands

David J. Wales

  • University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom

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Vol. 80, Iss. 7 — 16 February 1998

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