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

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• 作者：Carlo Motta ; Matteo Giantomassi ; Marco Cazzaniga ; Katalin Gaá ; l-Nagy ; Xavier Gonze
• 关键词：Optical matrix elements ; Ab-initio calculations ; Real-space cutoff technique
• 刊名：Computational Materials Science
• 出版年：2010
• 出版时间：December 2010
• 年：2010
• 卷：50
• 期：2
• 页码：698-703
• 全文大小：510 K

文摘

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.