The first excited state of the asymmetric Hubbard dimer is not non-interacting v-representable, but becomes complex-v-representable via analytic continuation; state-specific Kohn-Sham calculations with approximate functionals can yield spurious stationary solutions.
Tozer and Nicholas C
4 Pith papers cite this work, alongside 247 external citations. Polarity classification is still indexing.
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Molecular-aggregate exciton couplings gain an exchange term calculated without perturbation theory and without basis-set superposition error, and this term can reverse the sign of the coupling in test dimers.
Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
citing papers explorer
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Excited-State-Specific Kohn-Sham Formalism for the Asymmetric Hubbard Dimer
The first excited state of the asymmetric Hubbard dimer is not non-interacting v-representable, but becomes complex-v-representable via analytic continuation; state-specific Kohn-Sham calculations with approximate functionals can yield spurious stationary solutions.
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On the importance of multi-configurational and exchange effects in molecular aggregates
Molecular-aggregate exciton couplings gain an exchange term calculated without perturbation theory and without basis-set superposition error, and this term can reverse the sign of the coupling in test dimers.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.