2026-10-15T15:30:02Z https://data.mendeley.com/oai

oai:data.mendeley.com/kj4rt95pvc.1 2023-11-21T08:50:24Z

Ballantyne, John Efficient computation of optical excitations in two-dimensional materials with the Xatu code Mendeley Data Here we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density functional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods. Optics Condensed Matter Physics Computational Physics Density Functional Theory Exciton Uría-Álvarez, Alejandro José Esteve-Paredes, Juan José García-Blázquez, M.A. Palacios, Juan José Dataset doi:10.17632/kj4rt95pvc.1 oai:data.mendeley.com/kj4rt95pvc.1 GNU Public License Version 3 http://www.gnu.org/licenses/gpl-3.0.en.html https://data.mendeley.com/datasets/kj4rt95pvc 2023-11-21T08:50:24Z