Long-range-short-range separation of the electron-electron interaction in density-functional theory - Archive ouverte HAL Access content directly
Journal Articles Physical Review A : Atomic, molecular, and optical physics Year : 2004

Long-range-short-range separation of the electron-electron interaction in density-functional theory

(1) , (1) , (1)
1

Abstract

By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be efficiently calculated by traditional wave function methods, while the short-range part can be handled by a density functional. The analysis of this functional with respect to the range of the associated interaction reveals that, in the limit of a very short-range interaction, the short-range exchange-correlation energy can be expressed as a simple local functional of the on-top pair density and its first derivatives. This provides an explanation for the accuracy of the local density approximation (LDA) for the short-range functional. Moreover, this analysis leads also to new simple approximations for the short-range exchange and correlation energies improving the LDA.
Fichier principal
Vignette du fichier
article-expansion.pdf (294 Ko) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

hal-00981846 , version 1 (22-04-2014)

Identifiers

Cite

Julien Toulouse, Francois Colonna, Andreas Savin. Long-range-short-range separation of the electron-electron interaction in density-functional theory. Physical Review A : Atomic, molecular, and optical physics, 2004, 70, pp.062505. ⟨10.1103/PhysRevA.70.062505⟩. ⟨hal-00981846⟩
321 View
245 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More