Free energy basin-hopping

K.h. Sutherland-cash, D.j. Wales, D. Chakrabarti

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)
270 Downloads (Pure)


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.
Original languageEnglish
Pages (from-to)1-4
Number of pages4
JournalChemical Physics Letters
Early online date17 Feb 2015
Publication statusPublished - 1 Apr 2015


Dive into the research topics of 'Free energy basin-hopping'. Together they form a unique fingerprint.

Cite this