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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| Date: | 2003 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України
2003
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| Series: | Физика и техника высоких давлений |
| Online Access: | http://dspace.nbuv.gov.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. |