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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Emulator-based component analysis decomposes structural sources of variance in simulated UV-vis spectra of ethanolic trans-azobenzene and flags overrepresented geometries after wavelength-specific photoexcitation.
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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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Structural Decomposition of UV--Visible Spectral Variation: Azobenzene in Ethanol Solution
Emulator-based component analysis decomposes structural sources of variance in simulated UV-vis spectra of ethanolic trans-azobenzene and flags overrepresented geometries after wavelength-specific photoexcitation.