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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Extending occupancy extrapolation to a quasiparticle Hamiltonian in DFT yields excited-state energies comparable to the Bethe-Salpeter equation for valence singlets and charge-transfer states and superior for triplets and Rydberg states.
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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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Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
Extending occupancy extrapolation to a quasiparticle Hamiltonian in DFT yields excited-state energies comparable to the Bethe-Salpeter equation for valence singlets and charge-transfer states and superior for triplets and Rydberg states.