Relaxation and polarisation of the crystalline environment

The embedding potentials we have described represent the effects of frozen ion 

Very briefly, the characteristics of the AIMP/SM method for embedded cluster calculations with relaxation and electric dipole polarisation of the environment are the following (i) The Group Function Theory expression for the total energy of a system that has been partitioned in a cluster and an environment is adopted. 

The last ingredient of the AIMP/SM method is (iv) an iterative procedure which leads to the minimisation of Ej fecmecryaai [Eq. (41)] with respect to the wavefunction of the embedded cluster, the positions of the cluster nuclei, and the positions of the cores and shells defining the environment, which in turn gives the positions of the ions of the environment and their electric dipole polarisation. The details of this procedure are described in Refs. [17] and [52]. 

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