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.
Tancogne-Dejean, M
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A TDDFT time-evolution approach captures broad surface plasmon resonances in the continuum for aluminum clusters, showing evolution from discrete features in small clusters like Al6 to deep-UV plasmons in larger ones like Al13-.
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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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Surface Plasmons in the Continuum
A TDDFT time-evolution approach captures broad surface plasmon resonances in the continuum for aluminum clusters, showing evolution from discrete features in small clusters like Al6 to deep-UV plasmons in larger ones like Al13-.