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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A new workflow uses GW-derived ionization potentials and electron affinities, quasiparticle renormalization for polarization, the integer charge transfer model for pinning, and electrostatic potential shifts to predict adsorbate energy alignment on oxide/metal substrates.
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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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An ab initio approach to energy alignment and charge-state prediction of adsorbates on ultrathin insulators
A new workflow uses GW-derived ionization potentials and electron affinities, quasiparticle renormalization for polarization, the integer charge transfer model for pinning, and electrostatic potential shifts to predict adsorbate energy alignment on oxide/metal substrates.