6533b830fe1ef96bd129795b
RESEARCH PRODUCT
A New Approach to Deriving Interatomic Many-Body Interactions in Metals
Z. GurskiiJ. Krawczyksubject
PseudopotentialPhysicsElectron densitySuperposition principleQuantum mechanicsAb initioGeneral Physics and AstronomyAtomic physicsLocal-density approximationPerturbation theoryElectronic band structurePair potentialdescription
An original method of treating the kinetic and exchange-correlation en- ergies 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 lin- ear 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 ob- tained. 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) inter- .
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-10-01 | Acta Physica Polonica A |