| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562862 | Computational Materials Science | 2010 | 6 Pages |
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.
Research highlights► Implementation and application of optical spectra calculations to ABINIT. ► Optical spectra change significantly by using the real-space cutoff for extracting the surface contribution. ► Investigation of the effect of the non-local pseudopotential correction to independend-particle spectra.
Keywords
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Carlo Motta, Matteo Giantomassi, Marco Cazzaniga, Katalin Gaál-Nagy, Xavier Gonze,