Communication: Optimal parameters for basin-hopping global optimization based on Tsallis statistics

Journal Article · Thu Aug 21 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4893344· OSTI ID:22420117

Shang, C., E-mail: [e-mail]; Wales, D. J., E-mail: [e-mail] ^[1]

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1. University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW (United Kingdom)

A fundamental problem associated with global optimization is the large free energy barrier for the corresponding solid-solid phase transitions for systems with multi-funnel energy landscapes. To address this issue we consider the Tsallis weight instead of the Boltzmann weight to define the acceptance ratio for basin-hopping global optimization. Benchmarks for atomic clusters show that using the optimal Tsallis weight can improve the efficiency by roughly a factor of two. We present a theory that connects the optimal parameters for the Tsallis weighting, and demonstrate that the predictions are verified for each of the test cases.

• OSTI ID: 22420117
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ATOMIC CLUSTERS
EFFICIENCY
FREE ENERGY
OPTIMIZATION
SOLIDS