Implementation of techniques for computing optical properties in 0-3 dimensions, including a real-space cutoff, in ABINIT

Carlo Motta, Matteo Giantomassi, Marco Cazzaniga, Katalin Gaál-Nagy, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

We have implemented the calculation of optical matrix elements with and without the inclusion of a real-space cutoff in the open-source software package ABINIT. We have also included the possibility to add the contribution arising from the non-local term of the pseudopotential operator. The implementation has been tested successfully for atoms, bulk silicon, and an oxidized silicon surface.

Original languageEnglish
Pages (from-to)698-703
Number of pages6
JournalComputational Materials Science
Volume50
Issue number2
DOIs
Publication statusPublished - Dec 2010
Externally publishedYes

Keywords

  • Ab-initio calculations
  • Optical matrix elements
  • Real-space cutoff technique

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