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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New energy-dependent ab initio Hubbard parameter scheme implemented in k-point RT-TDDFT within CP2K by extending the minimum-tracking linear-response method to include xc-functional effects.
Derives an exact downfolded effective model by integrating out the rest space, states conditions for perturbative truncation, and formally recovers cRPA with corrections.
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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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Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
New energy-dependent ab initio Hubbard parameter scheme implemented in k-point RT-TDDFT within CP2K by extending the minimum-tracking linear-response method to include xc-functional effects.
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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.