Free energy basin-hopping
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Sutherland-Cash, K., Wales, D., & Chakrabarti, D. (2015). Free energy basin-hopping. 625 1-4. https://doi.org/10.1016/j.cplett.2015.02.015
A global optimisation scheme is presented using basin-hopping with the acceptance criterion based on approximate free energy for the corresponding local minima of the potential energy. The method is illustrated for atomic and colloidal clusters and peptides to examine how the predicted global free energy minimum changes with temperature. Using estimates for the local free energies based on harmonic vibrational densities of states provides a computationally effective framework for predicting trends in structure at finite temperature. The resulting scheme represents a powerful tool for exploration of energy landscapes throughout molecular science.
We are grateful to the EPSRC and the ERC for financial support under grants EP/1001352/1 and 267369, respectively.
European Research Council (267369)
External DOI: https://doi.org/10.1016/j.cplett.2015.02.015
This record's URL: https://www.repository.cam.ac.uk/handle/1810/247585
Attribution 2.0 UK: England & Wales
Licence URL: http://creativecommons.org/licenses/by/2.0/uk/
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