English

Exact exchange-correlation kernels for optical spectra of model systems

Other Condensed Matter 2019-04-10 v3 Chemical Physics

Abstract

For two prototype systems, we calculate the exact exchange-correlation kernels fxc(x,x,ω)f_{\mathrm{xc}}(x,x',\omega) of time-dependent density functional theory. fxcf_{\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 fxcf_{\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.

Keywords

Cite

@article{arxiv.1812.05512,
  title  = {Exact exchange-correlation kernels for optical spectra of model systems},
  author = {Mike Entwistle and Rex Godby},
  journal= {arXiv preprint arXiv:1812.05512},
  year   = {2019}
}

Comments

5 pages, 6 figures

R2 v1 2026-06-23T06:41:38.717Z