Conventional density functionals do not include the physics of London dispersion, which is necessary to model intermolecular interactions between non-polar species. In this talk, we present some applications of the exchange-hole dipole moment (XDM) dispersion functional, which we have implemented for production calculations of molecules and solids. The applications include: i) molecular crystal stability and phase transitions, ii) adsorption on metal and mineral surfaces, iii) pressure-temperature stability and spectra of clathrate hydrates, iv) enantiomeric excess amplification from lattic energies, and v) friction on graphite and carbonaceous materials.

Dispersion interactions from the exchange-hole dipole moment II: Applications

245th National Meeting (2013)

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