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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| Дата: | 2003 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України
2003
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| Назва видання: | Физика и техника высоких давлений |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/167957 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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| id |
irk-123456789-167957 |
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dspace |
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irk-123456789-1679572020-04-18T01:26:18Z Realistic interatomic potential for MD simulations Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. 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. 2003 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/167957 en Физика и техника высоких давлений Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| 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. |
| format |
Article |
| author |
Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. |
| spellingShingle |
Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. Realistic interatomic potential for MD simulations Физика и техника высоких давлений |
| author_facet |
Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. |
| author_sort |
Eremeichenkova, Yu.V. |
| title |
Realistic interatomic potential for MD simulations |
| title_short |
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_sort |
realistic interatomic potential for md simulations |
| publisher |
Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України |
| publishDate |
2003 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/167957 |
| 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. |
| series |
Физика и техника высоких давлений |
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AT eremeichenkovayuv realisticinteratomicpotentialformdsimulations AT metlovls realisticinteratomicpotentialformdsimulations AT morozovaf realisticinteratomicpotentialformdsimulations |
| first_indexed |
2023-10-18T22:21:53Z |
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2023-10-18T22:21:53Z |
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1796155323488141312 |