HOW DOES ONE EXTRACT MANY-BODY INTERATOMIC POTENTIALS FROM AB-INITIO BAND
Authors: Z.Gurskii (Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine), J.Krawczyk (Opole University, ul.Oleska 48, 45-052 Opole, Poland)
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, to the analysis of the valence electron kinetic energy. Utilizing the LDA and linear superposition assumption for total electron density enables us to treat the exchange-correlation and kinetic energies of valence electrons in terms of contributions to indirect many-body interactions. Equations for the pair and for the triplet potentials in metals are given. Relationship between the method developed and other approaches is analyzed.
Comments: Figs. 0, Refs. 18, Tabs. 0.
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