1. Long-Range van der Waals Interactions in Density Functional Theory.
- Author
-
Alonso, J. and Mañanes, A.
- Subjects
- *
VAN der Waals forces , *QUASIMOLECULES , *DENSITY functionals , *FUNCTIONAL analysis , *FUNCTIONALS , *DISPERSION relations , *PHYSICAL & theoretical chemistry - 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. [ABSTRACT FROM AUTHOR]
- Published
- 2007
- Full Text
- View/download PDF