Thermodynamics of Global Optimization
Jonathan P. K. Doye and David J. Wales
Phys. Rev. Lett. 80, 1357-1360 (1998)
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.
The full paper is available from
Physical Review Letters online or the
Los Alamos preprint server.
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