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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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.