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Showing posts from July, 2010

Importance of dispersion energy for DFT methods

Last week at the IXth Girona Seminar, there were many presentations by renowned scientists (e.g. Becke, Grimme) that showed the importance of dispersion energy for the results of density functional methods.

Many different approaches are being pursued, based either on the exchange hole (Becke) or by including an empirical atompair-based correction (Grimme). We have also shown our results for the SSB-D functional, which was shown to work excellently for both intra- and intermolecular dispersion interactions.

This is now also being acknowledged more and more in other areas of research, such as bioinorganic chemistry where Siegbahn and co-workers showed the importance of van der Waals effects in transition metal complexes. It would be interesting to see the application of the SSB-D functional for these systems as well.