Exact exchange-correlation kernels for optical spectra of model systems

Abstract

For two prototype systems, we calculate the exact exchange-correlation kernels $f_{\mathrm{xc}}(x,x^{\prime },\omega )$ of time-dependent density functional theory. $f_{\mathrm{xc}}$, the key quantity for optical absorption spectra of electronic systems, is normally subject to uncontrolled approximation. We find that, up to the first excitation energy, the exact $f_{\mathrm{xc}}$ has weak frequency-dependence and a simple, though non-local, spatial form. For higher excitations, the spatial behavior and frequency-dependence become more complex. The accuracy of the underlying exchange-correlation potential is of crucial importance.

arXiv comment5 pages, 6 figures

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Cited by in corpus (5)

• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Insights From Exact Exchange-Correlation Kernels
• Excitonic effects in time-dependent density functional theory from zeros of the density response
• Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem
• Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy