dorsal/arxiv
View SchemaPhase changes in 38 atom Lennard-Jones clusters. I: A parallel tempering study in the canonical ensemble
| Authors | J. P. Neirotti, F. Calvo, David L. Freeman, J. D. Doll |
|---|---|
| Categories | |
| ArXiv ID | physics/0003068 |
| URL | https://arxiv.org/abs/physics/0003068 |
| DOI | 10.1063/1.481671 |
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.
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"abstract": "The heat capacity and isomer distributions of the 38 atom Lennard-Jones\ncluster have been calculated in the canonical ensemble using parallel tempering\nMonte Carlo methods. A distinct region of temperature is identified that\ncorresponds to equilibrium between the global minimum structure and the\nicosahedral basin of structures. This region of temperatures occurs below the\nmelting peak of the heat capacity and is accompanied by a peak in the\nderivative of the heat capacity with temperature. Parallel tempering is shown\nto introduce correlations between results at different temperatures. A\ndiscussion is given that compares parallel tempering with other related\napproaches that ensure ergodic simulations.",
"arxiv_id": "physics/0003068",
"authors": [
"J. P. Neirotti",
"F. Calvo",
"David L. Freeman",
"J. D. Doll"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.481671",
"title": "Phase changes in 38 atom Lennard-Jones clusters. I: A parallel tempering study in the canonical ensemble",
"url": "https://arxiv.org/abs/physics/0003068"
},
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