Free energy basin-hopping

- A global optimisation scheme is presented based upon approximate local free energies.
- The implementation employs basin-hopping with a modified acceptance condition.
- Example applications are presented for atomic clusters and peptides.
- Low-lying free energy minima are efficiently identified.

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.

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