DFT+DMFT calculations on americium show partial 5f delocalization under pressure with valence mixing and link high-pressure phase stability to symmetry-lowering Peierls distortions.
Eriksson \ and\ author J
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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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Correlated 5f electronic states and phase stability in americium under high pressure: Insights from DFT+DMFT calculations
DFT+DMFT calculations on americium show partial 5f delocalization under pressure with valence mixing and link high-pressure phase stability to symmetry-lowering Peierls distortions.
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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.