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Exploring the free energy surfaces of clusters using reconnaissance metadynamics.
Tribello, Gareth A; Cuny, Jérôme; Eshet, Hagai; Parrinello, Michele.
Afiliação
  • Tribello GA; 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
J Chem Phys ; 135(11): 114109, 2011 Sep 21.
Artigo em Inglês | MEDLINE | ID: mdl-21950852
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.

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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