Advanced TDDFT II (NM) - TDDFT.org
Advanced TDDFT II (NM) - TDDFT.org
Advanced TDDFT II (NM) - TDDFT.org
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Summary (so far) A<strong>TDDFT</strong> fails to describe double-excitations as strong frequencydependenceis needed. Diagonalizing in the (small) subspace where double excitations mixwith singles, we can derive a frequency-dependent kernel that does thejob. Shown to work well for simple model systems, as well as realmolecules (although more testing is needed).Likewise, in autoionization, resonances due to double-excitations aremissed in A<strong>TDDFT</strong>.
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