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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Multipolar fluctuation calculations support antiferromagnetic order at wavevector (1/2,1/2,0) as the origin of the non-superconducting phase in CeRh2As2.
mPDF analysis reveals persistent ferromagnetic intrachain correlations above TN in CrPS4; when fed into a DFT spin Hamiltonian these correlations drive differential renormalization of single-ion versus exchange anisotropy, rotating the effective easy axis.
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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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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Multipolar fluctuations from localized 4f electrons in CeRh2As2
Multipolar fluctuation calculations support antiferromagnetic order at wavevector (1/2,1/2,0) as the origin of the non-superconducting phase in CeRh2As2.
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Correlation-Driven Spin Reorientation via Competing Anisotropy Channels in CrPS4
mPDF analysis reveals persistent ferromagnetic intrachain correlations above TN in CrPS4; when fed into a DFT spin Hamiltonian these correlations drive differential renormalization of single-ion versus exchange anisotropy, rotating the effective easy axis.
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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.