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Liquid-solid coexistence via the metadynamics approach

2008; American Institute of Physics; Volume: 128; Issue: 11 Linguagem: Inglês

10.1063/1.2841081

1520-9032

Santi Prestipino, Paolo V. Giaquinta,

Material Dynamics and Properties

The metadynamics method, recently proposed by Laio and Parrinello as a general tool to map multidimensional free-energy landscapes [A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002)], has been exploited with the aim of illustrating the properties of generalized thermodynamic potentials across a discontinuous phase transition. Virtues and limitations of the method are discussed in the exemplifying case of the freezing of a Lennard-Jones fluid in two dimensions.