Title of article
Implementation of techniques for computing optical properties in 0–3 dimensions, including a real-space cutoff, in ABINIT
Author/Authors
Motta، نويسنده , , Carlo and Giantomassi، نويسنده , , Matteo and Cazzaniga، نويسنده , , Marco and Gaلl-Nagy، نويسنده , , Katalin and Gonze، نويسنده , , Xavier، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
6
From page
698
To page
703
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.
Keywords
Real-space cutoff technique , ab-initio calculations , Optical matrix elements
Journal title
Computational Materials Science
Serial Year
2010
Journal title
Computational Materials Science
Record number
1688296
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