Excited-state densities are extracted from TDDFT by differentiating the response equation in real space, and the extension to non-adiabatic kernels makes densities of double-excitation states accessible, verified on 1D models.
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Excited State Densities from Time-Dependent Density Functional Response Theory
Excited-state densities are extracted from TDDFT by differentiating the response equation in real space, and the extension to non-adiabatic kernels makes densities of double-excitation states accessible, verified on 1D models.