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.
Title resolution pending
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
citation-role summary
background 2
citation-polarity summary
fields
cond-mat.str-el 2verdicts
UNVERDICTED 2roles
background 2polarities
background 2representative citing papers
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
-
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.
-
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.