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Exact exchange-correlation kernels for optical spectra of model systems

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JournalPhysical review b
DateAccepted/In press - 21 Mar 2019
DatePublished (current) - 3 Apr 2019
Issue number16
Volume99
Original languageEnglish

Abstract

For two prototype systems, we calculate the exact exchange-correlation kernels fxc(x,x′,ω) of time-dependent density functional theory. fxc, 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 fxc has weak frequency dependence and a simple, though nonlocal, 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.

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