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.
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]
Implementation of techniques for computing optical properties in 0-3 dimensions, including a real-space cutoff, in ABINIT
M. Cazzaniga;K.E. Gaal NagyPenultimo
;
2010
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.
Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
