Long-range/short-range separation of the electron-electron interaction in density functional theory
By Julien Toulouse, François Colonna, Andreas Savin. 2004
360 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics
View Paper: https://www.semanticscholar.org/paper/aa71bd68be2381e579ac6114657dcdef7978cace
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In Atomic and Molecular Physics, and Optics
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Citations in the corpus
- Orbital-dependent density functionals: Theory and applications (2008, background): “…further in subsequent work with the definition of density functionals for both components and the derivation of scaling relations and approximate density functionals, in particular for the short-range part Toulouse et al., 2004, 2005, 2006; Gori-Giorgi and Savin, 2006; Toulouse and Savin, 2006 .”
- The shear mode of multilayer graphene. (2011, background): “This might seem surprising, since local or semi-local exchange correlation functionals may not properly describe Van Der Waals interactions[27], and more sophisticated approaches are necessary to accurately describe the interlayer bonding and equilibrium distance in graphitic materials (see[28] and ”