DFTB models for cerium allotropes were created that accurately predict band structures and energetic ordering by globally optimizing confining potentials to fit minimal DFT data and extract a many-body repulsive term.
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Determination of Density Functional Tight Binding Models for Cerium Allotropes
DFTB models for cerium allotropes were created that accurately predict band structures and energetic ordering by globally optimizing confining potentials to fit minimal DFT data and extract a many-body repulsive term.