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We present results of an ab-initio study of the electronic structure of 140rare earth compounds. Specifically we predict an electronic phase diagram ofthe entire range of rare earth monopnictides and monochalcogenides, composed ofmetallic, semiconducting and heavy fermion-like regions, and exhibiting valencytransitions brought about by a complex interplay between ligand chemistry andlanthanide contraction. The calculations exploit the combined effect of afirst-principles methodology, which can adequately describe the dual characterof electrons, itinerant vs. localized, and high throughput computing madepossible by the increasing available computational power. Our findings,including the predicted "intermediate valent" compounds SmO and TmSe, are inoverall excellent agreement with the available experimental data. The accuracyof the approach, proven e.g. through the lattice parameters calculated towithin 1.5% of the experimental values, and its ability to describelocalization phenomena in solids, makes it a competitive atomistic simulationapproach in the search for and design of new materials with specific physicalproperties and possible technological applications.

Rare Earth Monopnictides and Monochalcogenides from First Principles: Towards an Electronic Phase Diagram of Strongly Correlated Materials