A New Approach to Deriving Interatomic Many-Body Interactions in Metals

• Authors: Z. Gurskii , J. Krawczyk
• Languages of publication: EN

Abstracts

EN

An original method of treating the kinetic and exchange-correlation energies functionals in terms of many particle interactions was developed. It is based on utilizing the local density approximation. The total electron density, extracted from the ab initio band structure calculations, is expressed as a linear superposition of contributions from the individual pseudoions embedded in the uniform background. The explicit expressions for the pair and triplet potentials are presented. The general form for the part of the pair interatomic interactions caused by the kinetic and the exchange-correlation effects is obtained. Relationship between the developing approach and the perturbation theory in pseudopotential is analysed. Unlike the perturbation theory the advanced approach allows one to calculate accurately the so-called reducible contributions to the pair potential arising from the n -particle (n>2) interactions. It corresponds to summing certain series in pseudopotential. Contribution of the electron-nonlocal pseudopotential interactions to the pair interatomic ones is considered within the concept of the fully separable pseudopotentials.

Keywords

EN

71.15.Nc; 71.15.Hx; 34.20.Cf

Discipline

• 34.20.Cf: Interatomic potentials and forces
• 71.15.Nc: Total energy and cohesive energy calculations

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1998
• Volume: 94
• Issue: 4
• Pages: 671-682

Dates

published

1998-10

received

1998-01-29

(unknown)

1998-05-11

(unknown)

1998-08-03

Contributors

author

Z. Gurskii

• Institute for Condensed Matter Physics, Ukrainian Academy of Sciences, vul. Svientsitskogo 1, 290011, Lviv, Ukraine
• Opole University, Oleska 48, 45-052 Opole, Poland

author

J. Krawczyk

• Opole University, Oleska 48, 45-052 Opole, Poland

Identifiers

DOI

10.12693/APhysPolA.94.671