Long-range/short-range separation of the electron-electron interaction in density functional theory
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.
Keywords
Cite
@article{arxiv.physics/0410062,
title = {Long-range/short-range separation of the electron-electron interaction in density functional theory},
author = {Julien Toulouse and Francois Colonna and Andreas Savin},
journal= {arXiv preprint arXiv:physics/0410062},
year = {2009}
}
Comments
18 pages, 14 figures, to be published in Phys. Rev. A