English

Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra

Materials Science 2009-11-10 v1

Abstract

A robust and efficient frequency dependent and non-local exchange-correlation fxc(r,r;ω)f_{xc}(r,r';\omega) is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of the Bethe-Salpeter polarization function. As an illustration, we compute the optical spectra of LiF, \sio and diamond and the finite momentum transfer energy-loss spectrum of LiF. The TDDFT results reproduce extremely well the excitonic effects embodied in the Bethe-Salpeter approach, both for strongly bound and resonant excitons. We provide a working expression for fxcf_{xc} that is fast to evaluate and easy to implement.

Keywords

Cite

@article{arxiv.cond-mat/0310495,
  title  = {Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra},
  author = {A. Marini and R. Del Sole and A. Rubio},
  journal= {arXiv preprint arXiv:cond-mat/0310495},
  year   = {2009}
}

Comments

4 pages, 2 figures. To appear in Phys. Rev. Lett