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The construction of an interaction potential for BeF2 and its mixtures with LiF on a purely first-principles basis is described. The quality of the representation of the forces on the ions obtained from ab initio electronic structure calculations by various potentials, which include many-body interaction effects to different extents, are considered. The predictions of the properties of pure BeF2 obtained in simulations with a polarizable potential are then compared with experimental values. In the subsequent paper, a more extensive comparison of the predicted properties of LiF-BeF2 mixtures with experiment is considered.
Heaton et al. (2006) studied this question.
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