A method was described which permitted the self-consistent treatment of lattice polarization effects in ab initio embedded cluster calculations of defects in insulating crystals. It involved the use of molecular mechanics or shell-model potentials for classical ions near to the quantum cluster, and a modification of the dielectric continuum method for polarization of the remainder of the crystal. The anion interstitial and the vacancy in CaF2 crystals were considered as test cases.

An Approach to Inclusion of Crystal Polarization in Embedded Cluster Calculations - Application to CaF2. V.E.Puchin, E.V.Stefanovich, T.N.Truong: Chemical Physics Letters, 1999, 304[3-4], 258-64