dorsal/arxiv
View SchemaLong-range/short-range separation of the electron-electron interaction in density functional theory
| Authors | Julien Toulouse, Francois Colonna, Andreas Savin |
|---|---|
| Categories | |
| ArXiv ID | physics/0410062 |
| URL | https://arxiv.org/abs/physics/0410062 |
| DOI | 10.1103/PhysRevA.70.062505 |
| Journal | Phys. Rev. A 70, 062505 (2004) |
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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"abstract": "By splitting the Coulomb interaction into long-range and short-range\ncomponents, we decompose the energy of a quantum electronic system into\nlong-range and short-range contributions. We show that the long-range part of\nthe energy can be efficiently calculated by traditional wave function methods,\nwhile the short-range part can be handled by a density functional. The analysis\nof this functional with respect to the range of the associated interaction\nreveals that, in the limit of a very short-range interaction, the short-range\nexchange-correlation energy can be expressed as a simple local functional of\nthe on-top pair density and its first derivatives. This provides an explanation\nfor the accuracy of the local density approximation (LDA) for the short-range\nfunctional. Moreover, this analysis leads also to new simple approximations for\nthe short-range exchange and correlation energies improving the LDA.",
"arxiv_id": "physics/0410062",
"authors": [
"Julien Toulouse",
"Francois Colonna",
"Andreas Savin"
],
"categories": [
"physics.chem-ph",
"physics.atom-ph"
],
"doi": "10.1103/PhysRevA.70.062505",
"journal_ref": "Phys. Rev. A 70, 062505 (2004)",
"title": "Long-range/short-range separation of the electron-electron interaction in density functional theory",
"url": "https://arxiv.org/abs/physics/0410062"
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