Dispersion Interactions in Density-Functional Theory

Erin R. Johnson
School of Natural Sciences, University of California, Merced, Californie, USA.

Mardi 2 Juillet 2013, 11^h00
bibliothèque LCT, tour 12 - 13, 4e étage

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. XDM may be paired with popular functionals to obtain highly accurate results for both van der Waals complexes and main-group thermochemistry and we have recently implemented XDM for periodic solids. Some applications of XDM will be presented including structure and stability of molecular crystals, adsorption on metal surfaces, enantiomeric excess amplification, and friction on graphite.