The bond-valence rule's exponential form is the leading-order limit of screened Coulomb interactions, with softness as screening length, matching 150 fitted valences (R²=0.986) and first-principles charge densities.
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DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.
Long-range hoppings beyond the conventional three parameters are necessary in the Emery model for a quantitatively correct superconducting phase diagram and proper d-wave order parameter, as shown with dynamical vertex approximation.
Spin-polaron quasiparticles explain the leading optical conductivity peak in iridates, reproduced by DMFT and SCBA calculations that also match ARPES features in both undoped and lightly doped Sr2IrO4.
Derives an exact downfolded effective model by integrating out the rest space, states conditions for perturbative truncation, and formally recovers cRPA with corrections.
citing papers explorer
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Yukawa screening derivation of the bond-valence rule
The bond-valence rule's exponential form is the leading-order limit of screened Coulomb interactions, with softness as screening length, matching 150 fitted valences (R²=0.986) and first-principles charge densities.
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Validity of DFT+U band gaps in all its known functional forms
DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.
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Beyond the conventional Emery model: crucial role of long-range hopping for cuprate superconductivity
Long-range hoppings beyond the conventional three parameters are necessary in the Emery model for a quantitatively correct superconducting phase diagram and proper d-wave order parameter, as shown with dynamical vertex approximation.
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Spin-polaron fingerprints in the optical conductivity of iridates
Spin-polaron quasiparticles explain the leading optical conductivity peak in iridates, reproduced by DMFT and SCBA calculations that also match ARPES features in both undoped and lightly doped Sr2IrO4.
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Exact downfolding and its perturbative approximation
Derives an exact downfolded effective model by integrating out the rest space, states conditions for perturbative truncation, and formally recovers cRPA with corrections.