Implementation of techniques for computing optical properties in 0-3 dimensions, including a real-space cutoff, in ABINIT
Articolo
Data di Pubblicazione:
2010
Citazione:
Implementation of techniques for computing optical properties in 0-3 dimensions, including a real-space cutoff, in ABINIT / C. Motta, M. Giantomassi, M. Cazzaniga, K. E. Gaal Nagy, X. Gonze. - In: COMPUTATIONAL MATERIALS SCIENCE. - ISSN 0927-0256. - 50:2(2010), pp. 698-703. [10.1016/j.commatsci.2010.09.036]
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Optical matrix elements ; ab-initio calculations ; real-space cutoff technique
Elenco autori:
C. Motta, M. Giantomassi, M. Cazzaniga, K.E. Gaal Nagy, X. Gonze
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