dorsal/arxiv
View SchemaRealistic interatomic potential for MD simulations
| Authors | Yu. V. Eremeichenkova, L. S. Metlov, A. F. Morozov |
|---|---|
| Categories | |
| ArXiv ID | physics/0204040 |
| URL | https://arxiv.org/abs/physics/0204040 |
Abstract
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice sites. Attractive part is determined empirically using single fitting parameter. The potential obtained describes well the equation of state and elastic moduli of neon crystal in wide range of interatomic distances and it is appropriate for molecular dynamic simulations of high temperature properties and phenomena in crystals and liquids.
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"date_created": "2026-03-02T18:00:39.601000Z",
"date_modified": "2026-03-02T18:00:39.601000Z",
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"abstract": "The coefficients of interatomic potential of simple form Exp-6 for neon are\nobtained. Repulsive part is calculated ab-initio in the Hartree-Fock\napproximation using the basis of atomic orbitals orthogonalized exactly on\ndifferent lattice sites. Attractive part is determined empirically using single\nfitting parameter. The potential obtained describes well the equation of state\nand elastic moduli of neon crystal in wide range of interatomic distances and\nit is appropriate for molecular dynamic simulations of high temperature\nproperties and phenomena in crystals and liquids.",
"arxiv_id": "physics/0204040",
"authors": [
"Yu. V. Eremeichenkova",
"L. S. Metlov",
"A. F. Morozov"
],
"categories": [
"physics.chem-ph"
],
"title": "Realistic interatomic potential for MD simulations",
"url": "https://arxiv.org/abs/physics/0204040"
},
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