Beyond the Embedded-Cluster Approximation: An ab initio Treatment of Polarization Effects
The electronic properties of crystals, surfaces and their local defects have customarily been classified into two well defined groups: (i) bulk properties and (ii) local properties. The experimental evidencies and correlations have also suggested a model to interpret them as due to delocalized electronic states and localized electronic states, respectively. Furthermore, this simple classification has actually influenced the theoretical approaches developed for their study so deeply that they can, in turn, be grouped into band theory and molecular-cluster type of approaches, or, more widely, into methods of solid state physics and solid state molecular quantum chemistry.(1) It is only recently that solid state researchers are seeing the two approaches as complimentary and are doing a considerable effort to analyze them so as to make them permeable and even convergent. This is particularly so in the field of studies of bulk/surface defects.
KeywordsWave Function Orbital Group Electron Group Localize Electronic State Embed Cluster
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