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Free energy basin-hopping


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Authors

Sutherland-Casha, KH 
Wales, DJ 
Chakrabarti, D 

Abstract

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.

Description

Keywords

34 Chemical Sciences, 3406 Physical Chemistry, 7 Affordable and Clean Energy

Journal Title

CHEMICAL PHYSICS LETTERS

Conference Name

Journal ISSN

0009-2614
1873-4448

Volume Title

625

Publisher

Elsevier BV
Sponsorship
European Research Council (267369)
We are grateful to the EPSRC and the ERC for financial support under grants EP/1001352/1 and 267369, respectively.