Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble

2000/03/24 by J. P. Neirotti, F. Calvo, David L. Freeman +1 · 2 citations
Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #physics.chem-ph

paper · pdf · doi:10.1063/1.481671

Journal of Chemical Physics, accepted

arxiv created 2000/03/24 · openalex publication_date 2000/06/15 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

The heat capacity and isomer distributions of the 38-atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to equilibrium between the global minimum structure and the icosahedral basin of structures. This region of temperatures occurs below the melting peak of the heat capacity and is accompanied by a peak in the derivative of the heat capacity with temperature. Parallel tempering is shown to introduce correlations between results at different temperatures. A discussion is given that compares parallel tempering with other related approaches that ensure ergodic simulations.

Citations

• The double-funnel energy landscape of the 38-atom Lennard-Jones cluster
• Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
• Evolution of the potential energy surface with size for Lennard-Jones clusters
• Thermodynamics and the global optimization of Lennard-Jones clusters
• Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles
• Equation of State Calculations by Fast Computing Machines
• Tetrahedral global minimum for the 98-atom Lennard-Jones cluster

Cited by

• Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles
• Heat capacity estimators for random series path-integral methods by finite-difference schemes