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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CP-DFT on periodic solids gives the exchange-correlation hole directly, exposing d-orbital correlations in CsV3Sb5 that standard DFT misses and that enhance charge-density-wave signals.
First-principles simulations find denser hydrogen at planetary conditions, implying lower bulk metallicity for Jupiter.
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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Conditional probability density functional theory for solids
CP-DFT on periodic solids gives the exchange-correlation hole directly, exposing d-orbital correlations in CsV3Sb5 that standard DFT misses and that enhance charge-density-wave signals.
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A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
First-principles simulations find denser hydrogen at planetary conditions, implying lower bulk metallicity for Jupiter.