A first-principle description of liquid BeF2 and its mixtures with LiF: 1: Potential development and pure BeF2

The construction of an interaction potential for BeF2 and its mixtures with LiF on a purely first-principles basis is accounted. It is shown that a full aspherical ion (AIM) potential can reproduce the ab inito calculated forces and multipoles for a set of configurations that spanned both tetrahedrally and octahedrally coordinated structures of BeF2 and it is also shown that the potential predicted reasonable behavior for the equation of state for densities close to those of the liquid around melting.