English

Optical spectra of solids obtained by time-dependent density-functional theory with the jellium-with-gap model exchange-correlation kernel

Other Condensed Matter 2013-06-18 v1 Materials Science Strongly Correlated Electrons

Abstract

Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole interactions and it is able to address both strongly bound excitons and weak excitonic effects. TD-DFT absorption spectra of several bulk materials (both semiconductor and insulators) are reproduced in very good agreement with the experiments and with a low computational cost.

Keywords

Cite

@article{arxiv.1210.7149,
  title  = {Optical spectra of solids obtained by time-dependent density-functional theory with the jellium-with-gap model exchange-correlation kernel},
  author = {Paolo E. Trevisanutto and Aleksandrs Terentjevs and Lucian A. Constantin and Valerio Olevano and Fabio Della Sala},
  journal= {arXiv preprint arXiv:1210.7149},
  year   = {2013}
}

Comments

5 pages, 3 figures, 1 table