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Exact exchange-correlation kernels for optical spectra

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Time-dependent Kohn-Sham density functional theory (TDDFT) is in principle an exact theory of excited states in many-electron systems, such as the optical absorption spectrum of molecules and solids, but its application is severely restricted by the limitations of the available approximate functionals for electron exchange and correlation – in particular the exchange-correlation kernel, fxc, the functional derivative of the exchange-correlation potential with respect to the electron density. To assist the construction of more powerful approximations for fxc, we calculate the exact fxc(x,x’,ω) for a number of small, prototype systems, and analyse its character, including key aspects in which it differs from the common approximations.

This talk is part of the Electronic Structure Discussion Group series.

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