Conventional density functionals do not include the physics of London dispersion, which is necessary to model intermolecular interactions between non-polar species. The exchange-hole dipole moment (XDM) model is a non-empirical density-functional approach to model dispersion, based on second-order perturbation theory. We have recently implemented XDM for periodic solids and extended the theory to include two-body and three-body dispersion energy terms to any order. Additionally, we have paired XDM with popular hybrid and range-separated functionals to obtain highly accurate results for both van der Waals complexes and main-group thermochemistry. The latest developments will be presented.

Dispersion interactions from the exchange-hole dipole moment I: Theory

245th National Meeting (2013)

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