Exploring the free energy surfaces of clusters using reconnaissance metadynamics

Gareth A. Tribello, Jerome Cuny, Hagai Eshet, Michele Parrinello

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18 Citations (Scopus)

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. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3628676]

Original languageEnglish
Article number114109
Pages (from-to)-
Number of pages8
JournalJournal of Chemical Physics
Volume135
Issue number11
DOIs
Publication statusPublished - 21 Sep 2011

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