The effect of dispersion interactions on the properties of LiF in condensed phases
The effect of dispersion interactions on the properties of LiF in condensed phases
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model.The overlap-repulsion and polarization terms of the interaction potential are derived on a purely non empirical, first-principles basis.For the dispersion, three cases are considered: a first one in which the dispersion parameters are set to …