Free energy basin-hopping
Change log
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
1873-4448
Volume Title
625
Publisher
Elsevier BV
Publisher DOI
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.