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

Julien Toulouse·Francois Colonna·Andreas Savin
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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.

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Julien Toulouse, Francois Colonna, Andreas Savin. 2004-10-10. Long-range/short-range separation of the electron-electron interaction in density functional theory. https://doi.org/10.1103/physreva.70.062505

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