How does one extract many-body interatomic potentials from ab-initio band structure calculations

• Published in: Condensed Matter Physics
• Date: 1999
• Main Authors: Gurskii, Z., Krawczyk, J.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 1999
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120502
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: How does one extract many-body interatomic potentials from ab-initio band structure calculations / Z. Gurskii, J. Krawczyk // Condensed Matter Physics. — 1999. — Т. 2, № 3(19). — С. 383-392. — Бібліогр.: 18 назв. — англ.

An original approach to the ab-initio deriving many-body interatomic potentials in metals is discussed. It is based on calculating the Kohn-Sham total energy functional using the pseudopotential method. The local density approximation (LDA) is shown to be applied, within the pseudopotential concept...