The treatment of dispersion interactions is one of the well-known challenges in Density-Functional Theory. In the solid state, the accurate description of these interactions is essential for a number of applications including biomolecular systems, crystal packing and surface adsorption. In this talk, we present the application to solids of the exchange-hole dipole moment model of van der Waals interactions (XDM) developed by Becke and Johnson [JCP 127(2007)154108]. To avoid calculation of the exact exchange hole, we use the pure density-functional variant of XDM that makes use the Becke-Roussel model of the exchange hole [PRA 39(1989)3761]. The XDM approach has definite advantages compared to currently-available methods: it is fully first-principles except for two fitting parameters in the damping function, the computational cost is comparable to using empirical interaction coefficients (e.g. DFT-D), and it is easy to implement in solid-state electronic structure programs. Most importantly, we show that the high accuracy of XDM for calculation of geometries and binding energies of intermolecular complexes is readily transferred to solids.

Dispersion interactions in solids using the exchange-hole dipole moment model

243rd National Meeting (2012)

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