Realistic interatomic potential for MD simulations

• Published in: Физика и техника высоких давлений
• Date: 2003
• Main Authors: Eremeichenkova, Yu.V., Metlov, L.S., Morozov, A.F.
• Format: Article
• Language: English
• Published: Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України 2003
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/167957
• 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.

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...