Exploring the free energy surfaces of clusters using reconnaissance metadynamics

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 ), 17...

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Bibliographic Details
Published in:The Journal of chemical physics 2011-09, Vol.135 (11), p.114109-114109-8
Main Authors: Tribello, Gareth A., Cuny, Jérôme, Eshet, Hagai, Parrinello, Michele
Format: Article
Language:English
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Summary: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 ) 10.1073/pnas.1011511107 ] 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3628676