Intermolecular Interactions: Recent progress, applications and challenges.
Alston Misquitta
Theory of Condensed Matter Group, Cavendish Laboratory, University of
Cambridge, UK
Lundi, 4 octobre 2010,
11h00 Salle RAPHAEL 2&3
site d Ivry-sur-Seine
The fundamental nature of intermolecular, or van der Waals interactions
has been understood since the 1920's and 30's, but only in recent years
have first principles methods been used to model the interactions of
challenging systems such as molecular crystals and water. This has been
possible due to new theoretical methods such as the symmetry-adapted
perturbation theory based on density functional theory (SAPT(DFT)) as
well as increased computational resources. In this talk I will describe
these developments and the sometimes unusual applications they have made
possible. I will also describe some of the challenges we face as we
encounter even more unusual problems.