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Exploring the free energy surfaces of clusters using reconnaissance metadynamics.
Tribello, Gareth A; Cuny, Jérôme; Eshet, Hagai; Parrinello, Michele.
  • Tribello GA; Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Via Giuseppe Buffi 13, C-6900 Lugano, Switzerland.
J Chem Phys ; 135(11): 114109, 2011 Sep 21.
Artigo em Inglês | MEDLINE | ID: mdl-21950852
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.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2011 Tipo de documento: Artigo País de afiliação: Suíça