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

Paolo E. Trevisanutto, Aleksandrs Terentjevs, Lucian A. Constantin, Valerio Olevano, and Fabio Della Sala
Phys. Rev. B 87, 205143 – Published 31 May 2013

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.

  • Received 24 October 2012

DOI:https://doi.org/10.1103/PhysRevB.87.205143

©2013 American Physical Society

Authors & Affiliations

Paolo E. Trevisanutto1,2, Aleksandrs Terentjevs1, Lucian A. Constantin3, Valerio Olevano2,4, and Fabio Della Sala1,3

  • 1National Nanotechnology Laboratory, Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy
  • 2European Theoretical Spectroscopy Facility (ETSF)
  • 3Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy
  • 4Institut Néel, CNRS and UJF, Grenoble, France

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Issue

Vol. 87, Iss. 20 — 15 May 2013

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