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On the Thermodynamics of Global Optimization

Jonathan Doye·David Wales
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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.

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Jonathan Doye, David Wales. 1997-09-01. On the Thermodynamics of Global Optimization. https://doi.org/10.1103/physrevlett.80.1357

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