ROKS
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Excited States from Restricted Open Shell Plane-Wave DFT
Announce Type: replace Abstract: Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement restricted open-shell Kohn-Sham (ROKS) DFT, which recovers spin-pure singlet excitation energies via the variational minimization of a weighted combination of mixed-spin and triplet configurations, within the plane-wave...
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Analytic first-order non-adiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theory
arXiv:2605.26594v2 Announce Type: replace Abstract: While spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of spin-adaptation on non-adiabatic coupling matrix elements (NACMEs) remains unknown for spin-conserving excitations. In this article, we report the derivation, implementation and benchmark studies of the ground state-excited state and excited state-excited state...
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