Thermodynamics of global optimization
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.
|Journal||Phys. Rev. Lett.|
Doye, J. P. K, & Wales, D. J. (1998). Thermodynamics of global optimization. Phys.Rev.Lett., 80, 1357–1360.