dorsal/arxiv
View SchemaThermodynamics of Na_8 and Na_{20} clusters studied with ab-initio electronic structure methods
| Authors | Abhijat Vichare, D. G. Kanhere, S. A. Blundell |
|---|---|
| Categories | |
| ArXiv ID | physics/0011063 |
| URL | https://arxiv.org/abs/physics/0011063 |
| DOI | 10.1103/PhysRevB.64.045408 |
Abstract
We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy functionals and pseudopotentials on the canonical ionic specific heats. The results for all models we consider show qualitative similarities, but also significant temperature shifts from model to model of peaks and other features in the specific-heat curves. The use of phenomenological pseudopotentials shifts the melting peak substantially (~ 50--100 K) when compared to ab-initio results. It is argued that the choice of a good pseudopotential and use of better electronic kinetic-energy functionals has the potential for performing large time scale and large sized thermodynamical simulations on clusters.
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"date_created": "2026-03-02T18:00:31.963000Z",
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"abstract": "We study the thermodynamics of Na_8 and Na_{20} clusters using\nmultiple-histogram methods and an ab initio treatment of the valence electrons\nwithin density functional theory. We consider the influence of various electron\nkinetic-energy functionals and pseudopotentials on the canonical ionic specific\nheats. The results for all models we consider show qualitative similarities,\nbut also significant temperature shifts from model to model of peaks and other\nfeatures in the specific-heat curves. The use of phenomenological\npseudopotentials shifts the melting peak substantially (~ 50--100 K) when\ncompared to ab-initio results. It is argued that the choice of a good\npseudopotential and use of better electronic kinetic-energy functionals has the\npotential for performing large time scale and large sized thermodynamical\nsimulations on clusters.",
"arxiv_id": "physics/0011063",
"authors": [
"Abhijat Vichare",
"D. G. Kanhere",
"S. A. Blundell"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1103/PhysRevB.64.045408",
"title": "Thermodynamics of Na_8 and Na_{20} clusters studied with ab-initio electronic structure methods",
"url": "https://arxiv.org/abs/physics/0011063"
},
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