Heavy element impurities in solids AIMPs as embedding Potentials

Heavy Element Impurities in Solids AIMPs as Embedding Potentials 

In the vast field of ionic crystals doped with impurities, many interesting properties are related to large manifolds of excited electronic states well localised in a small, singular portion of the material, made of the impurity and some neighbour atoms, usually called a cluster, which is under the effect of the rest of the host. Relativistic molecular ab initio methods of the Quantum Chemistry like those described in Sections 2.1.1 and 2.1.2 are, in consequence, applicable to the cluster (or pseudomolecule) when the impurities are heavy elements, provided that the embedding effects of the rest of the host are properly 

Summarising, the valence-only spin-orbit CGWB-AIMP embedded cluster Hamiltonian, which results from choosing the CGWB-AIMP for the isolated cluster, reads  

This is the Hamiltonian used in the calculations presented in Section 3. Simple changes in it, which are explicit in 2.1.2, would lead to a DKH-AIMP embedded cluster Hamiltonian. Embedding AIMPs have been obtained for a number of halide and oxide crystals [37]. AIMP embedded cluster calculations can readily be performed with the MOLCAS code [15]. 

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