Realistic interatomic potential for MD simulations
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...
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| Published in: | Физика и техника высоких давлений |
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| Date: | 2003 |
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
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Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України
2003
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/167957 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Realistic interatomic potential for MD simulations / Yu.V. Eremeichenkova, L.S. Metlov, A.F. Morozov // Физика и техника высоких давлений. — 2003. — Т. 13, № 1. — С. 34-42. — Бібліогр.: 2 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862730034680168448 |
|---|---|
| author | Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. |
| author_facet | Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. |
| citation_txt | Realistic interatomic potential for MD simulations / Yu.V. Eremeichenkova, L.S. Metlov, A.F. Morozov // Физика и техника высоких давлений. — 2003. — Т. 13, № 1. — С. 34-42. — Бібліогр.: 2 назв. — англ. |
| collection | DSpace DC |
| container_title | Физика и техника высоких давлений |
| description | 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 a 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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| first_indexed | 2025-12-07T19:18:13Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-167957 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| isbn | PACS: 62.50.+p |
| issn | 0868-5924 |
| language | English |
| last_indexed | 2025-12-07T19:18:13Z |
| publishDate | 2003 |
| publisher | Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України |
| record_format | dspace |
| spelling | Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. 2020-04-17T20:09:09Z 2020-04-17T20:09:09Z 2003 Realistic interatomic potential for MD simulations / Yu.V. Eremeichenkova, L.S. Metlov, A.F. Morozov // Физика и техника высоких давлений. — 2003. — Т. 13, № 1. — С. 34-42. — Бібліогр.: 2 назв. — англ. PACS: 62.50.+p 0868-5924 https://nasplib.isofts.kiev.ua/handle/123456789/167957 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 a wide range of interatomic distances and it is appropriate for molecular dynamic simulations of high- temperature properties and phenomena in crystals and liquids. en Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України Физика и техника высоких давлений Realistic interatomic potential for MD simulations Article published earlier |
| spellingShingle | Realistic interatomic potential for MD simulations Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. |
| title | Realistic interatomic potential for MD simulations |
| title_full | Realistic interatomic potential for MD simulations |
| title_fullStr | Realistic interatomic potential for MD simulations |
| title_full_unstemmed | Realistic interatomic potential for MD simulations |
| title_short | Realistic interatomic potential for MD simulations |
| title_sort | realistic interatomic potential for md simulations |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/167957 |
| work_keys_str_mv | AT eremeichenkovayuv realisticinteratomicpotentialformdsimulations AT metlovls realisticinteratomicpotentialformdsimulations AT morozovaf realisticinteratomicpotentialformdsimulations |