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Correlation energy contribution to cohesion in covalent structures

1989; EDP Sciences; Volume: 50; Issue: 18 Linguagem: Inglês

10.1051/jphys

2777-3396

Peter Fulde, Gernot Stollhoff,

Surface and Thin Film Phenomena

The contribution of electron correlations to the cohesive energy of covalent structures is discussed. Thereby a distinction is made between ab initio calculations done within a finite basis set of Gauss-type orbitals and simplified correlation calculations. By considering diamond, silicon and polyethylene in detail it is shown that the different correlation contributions have simple physical meanings La contribution des correlations electroniques a l'energie de cohesion des structures covalentes est discutee. Par ce moyen la discussion est faite entre les calculs ab initio sur une base finie d'orbitales de type gaussien et les calculs simplifies de correlation. En considerant le diamant, le silicium et le polyethylene en detail, on montre que les differentes contributions a l'energie de correlation ont une signification physique simple