![]() We apply this model to a reference system for weak interactions, i.e., the interaction between two planes of graphene. Then we will show how to implement the van der Waals interaction in the DFT solution, from the dipolar approximation in a perturbation theory. We will first detail a weak overlap expansion (LCAO- S 2) as a perturbation treatment to determine the weak chemical interaction. After a brief review of the existing methods to treat such interactions, we present a model based on DFT (for each van der Waals-interacting independent system) and an intermolecular perturbation theory that uses a localized orbitals basis set. In the first section, we highlight the importance of these interactions, in physics and chemistry and also in biology, and we recall early treatments of these issues, as those by van der Waals and London. ![]() In this contribution we address the theoretical underst anding of weak chemical interactions and of the van der Waals forces, in conjunction with the last developments in this area and selected applications to nanostructures. ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |