title: Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids.
abstract: The field frequency has recently been taken into account in the coupled-perturbed Hartree-Fock or Kohn-Sham method implemented in the CRYSTAL code for calculating the high-frequency dielectric constant of semiconductors up to the first electronic transitions. In this work, we document how the code has been generalized and improved in order to compute the full ultraviolet-visible (UV-vis) absorption spectrum, the electron loss function, and the reflectivity from the real and imaginary parts of the electric response property. We show how spectra are modified when the crystalline orbital relaxation due to the dynamic electric field is taken into account, and how this modification increases with the percentage of Hartree-Fock exchange in the unperturbed hybrid Hamiltonian.
authors.affiliation: Dipartimento di Chimica IFM, Università di Torino and Nanostructured Interfaces and Surfaces (NIS)-Centre of Excellence ( http://www.nis.unito.it ), Via P. Giuria 7, 10125 Torino, Italy.
authors.forename: Anna Maria
authors.initials: AM
authors.lastname: Ferrari
authors.affiliation: Dipartimento di Chimica IFM, Università di Torino and Nanostructured Interfaces and Surfaces (NIS)-Centre of Excellence ( http://www.nis.unito.it ), Via P. Giuria 7, 10125 Torino, Italy.
authors.forename: Roberto
authors.initials: R
authors.lastname: Orlando
authors.affiliation: Equipe de Chimie Physique, IPREM UMR5254, Université de Pau et des Pays de l'Adour, 64000 Pau, France.
authors.forename: Michel
authors.initials: M
authors.lastname: Rérat