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Describing Charge Transfer in Extended Donor-Acceptor Systems with Density Functional Theory

Karolewski, AndreasUniversität Bayreuth

… this system class. We demonstrate that the tuned range-separated hybrid (RSH) approach predicts these excitations in accordance with experiment. The approach can be regarded as an implicitly defined density functional within the generalized Kohn-Sham (GKS) scheme of DFT. Its main ingredient is the …

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Modern Computational Chemistry Methods for Prediction of Ground- and Excited-State Properties in Open-Shell Systems

Tyminska, Nina

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