English

Fully parameter-free calculation of optical spectra for insulators, semiconductors and metals from a simple polarization functional

Materials Science 2015-10-28 v2

Abstract

We present a fully parameter-free density-functional approach for the accurate description of optical absorption spectra of insulators, semiconductors and metals. We show that this can be achieved within time-dependent current-density-functional theory using a simple dynamical polarization functional. We derive this functional from physical principles that govern optical spectra. Our method is truly predictive because not a single parameter is used. In particular, we do not use an \textit{ad-hoc} material-dependent broadening parameter to compare theory to experiment as is usually done. Our approach is numerically efficient; the cost equals that of a calculation within the random-phase approximation.

Keywords

Cite

@article{arxiv.1503.00333,
  title  = {Fully parameter-free calculation of optical spectra for insulators, semiconductors and metals from a simple polarization functional},
  author = {J. A. Berger},
  journal= {arXiv preprint arXiv:1503.00333},
  year   = {2015}
}

Comments

5 pages, 3 figures