An approach for inclusion of crystal polarization in embedded cluster calculations: application to CaF2

A methodology is presented which allows for self-consistent treatment of lattice polarization effects in ab initio embedded cluster calculations of defects in insulating crystal. This approach uses molecular mechanics or shell model potentials for classical ions near the quantum cluster and a modification of the dielectric continuum method for polarization of the rest of the crystal. Anion interstitial and vacancy in CaF2 crystal have been considered as test cases for the proposed method.