Thermodynamics of Global Optimization

Jonathan P. K. Doye and David J. Wales

Phys. Rev. Lett. 80, 1357-1360 (1998)


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.

The full paper is available from Physical Review Letters online or the Los Alamos preprint server (and mirrors: UK , France, Germany)
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