5 Density Functional Theory

5.7 DFT Methods for van der Waals Interactions

(May 16, 2021)

This section describes five different procedures for obtaining a better description of dispersion (van der Waals) interactions in DFT calculations: non-local correlation functionals (Section 5.7.1), empirical atom–atom dispersion potentials (“DFT-D”, Section 5.7.2), the Becke-Johnson exchange-dipole model (XDM, Section 5.7.3), the Tkatchenko-Scheffler van der Waals method (TS-vdW, Section 5.7.4), and finally the many-body dispersion method (MBD, Section 5.7.5).