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Kohn-Sham self-interaction correction in real time

Kohn-Sham self-interaction correction in real time

Physical Review Letters 108(14): 146401

We present a solution scheme for the time-dependent Kohn-Sham self-interaction correction. Based on the generalized optimized effective potential approach, the multiplicative Kohn-Sham potential is constructed in real time and real space for the self-interaction corrected local density approximation. Excitations of different character, including charge-transfer excitations that had been regarded as prime examples for the failure of standard time-dependent density functionals, are described correctly by this approach. We analyze the time-dependent exchange-correlation potential and density, revealing features that are decisive for the correct description of the response.

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Accession: 054052293

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PMID: 22540810

DOI: 10.1103/physrevlett.108.146401

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