ROKS DFT implemented in VASP produces singlet excitation energies within ~30 meV of Q-Chem for eight molecules and vertical excitations differing by ~0.21 eV from TDDFT for MgO with an oxygen vacancy.
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Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.
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Excited States from Restricted Open Shell Plane-Wave DFT
ROKS DFT implemented in VASP produces singlet excitation energies within ~30 meV of Q-Chem for eight molecules and vertical excitations differing by ~0.21 eV from TDDFT for MgO with an oxygen vacancy.
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Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectives
Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.