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

Motta, Carlo;Giantomassi, Matteo;Cazzaniga, Marco;Gaal-Nagy, Katalin;Gonze, Xavier
(2010) Computational Materials Science — Vol. 50, n° 2, p. 698-703 (2010)

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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. (C) 2010 Elsevier B.V. All rights reserved.
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Motta, C., Giantomassi, M., Cazzaniga, M., Gaal-Nagy, K., & Gonze, X. (2010). Implementation of techniques for computing optical properties in 0-3 dimensions, including a real-space cutoff, in ABINIT. Computational Materials Science, 50(2), 698-703. https://doi.org/10.1016/j.commatsci.2010.09.036 (Original work published 2010)