Quantum Mechanical Cluster Calculations of Solids: The ab initio Perturbed Ion Method
There has been, in the last few years, a significant interest in the application of molecular quantum mechanical methods to describe the bulk and surface electronic structure of solids [1–5]. We are justified to take this route due to the existence of clusters, i.e. electronic groups in the solid that correlate only slightly with its environs. Even so, the interaction energy between the cluster and the rest of the crystal is decisive for many cluster properties and cannot be ignored in the calculation. The accurate representation of the embedding of the cluster is precisely the largest difference between methods derived to treat isolated molecules and those needed for solid state systems.
KeywordsCorrelation Energy Cohesive Property Interionic Distance Electronic Group Surface Electronic Structure
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