title: A first-principles description of liquid BeF2 and its mixtures with LiF: 1. Potential development and pure BeF2.
abstract: 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.
authors.affiliation: Chemistry Department, University of Edinburgh, Edinburgh EH9 3JJ, UK.
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Heaton
authors.forename: Richard
authors.initials: R
authors.lastname: Brookes
authors.forename: Paul A
authors.initials: PA
authors.lastname: Madden
authors.forename: Mathieu
authors.initials: M
authors.lastname: Salanne
authors.forename: Christian
authors.initials: C
authors.lastname: Simon
authors.forename: Pierre
authors.initials: P
authors.lastname: Turq