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Canonical-Ensemble Response from Spin-Adapted Time-Dependent Density Functional Theory

Zhang, Xiaoyu
arXiv (All) · Papers
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chemical-physics
Low-lying electronic states of different spins can be thermally populated in open-shell molecules, allowing optical absorption to begin from several initial states. We formulate their canonical optical response using the electronic levels and one-body matrices of spin-adapted time-dependent density
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