title: Exploring the free energy surfaces of clusters using reconnaissance metadynamics.
abstract: A new approach is proposed for exploring the low-energy structures of small to medium-sized aggregates of atoms and molecules. This approach uses the recently proposed reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, and M. Parrinello. Proc. Natl. Acad. Sci. U.S.A. 107(41), 17509 (2010)] in tandem with collective variables that describe the average structure of the coordination sphere around the atoms/molecules. We demonstrate this method on both Lennard-Jones and water clusters and show how it is able to quickly find the global minimum in the potential energy surface, while exploring the finite temperature free energy surface.
authors.affiliation: Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Via Giuseppe Buffi 13, C-6900 Lugano, Switzerland. gareth.tribello@phys.chem.ethz.ch
authors.forename: Gareth A
authors.initials: GA
authors.lastname: Tribello
authors.forename: Jérôme
authors.initials: J
authors.lastname: Cuny
authors.forename: Hagai
authors.initials: H
authors.lastname: Eshet
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello