Abstract
The early difficulties in accounting for long-range van der Waals interactions in the framework of density functional theory (DFT) have been overcome to a certain extent in recent works by several groups, and those interactions can be computed numerically. In this paper a derivation of the analytical form of the attractive van der Waals interaction between two neutral atoms with polarizabilities α1 and α2 at large distance R, namely E int=−C 6 α1 α2/R 6 is performed within the context of DFT. Use is made of the properties of the Coulomb correlation hole, and it is shown that nonlocal Coulomb correlations are responsible for long-range dispersion interactions.
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Alonso, J.A., Mañanes, A. Long-Range van der Waals Interactions in Density Functional Theory. Theor Chem Acc 117, 467–472 (2007). https://doi.org/10.1007/s00214-006-0079-3
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DOI: https://doi.org/10.1007/s00214-006-0079-3
Keywords
- Atoms
- Molecules
- van der Waals interaction
- Electronic correlation
- Exchange–correlation hole
- Density functionals