Communication: Optimal parameters for basin-hopping global optimization based on Tsallis statistics
Journal Article
·
· Journal of Chemical Physics
- 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
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