Efficient computation of optical excitations in two-dimensional materials with the Xatu code

Published: 21 November 2023| Version 1 | DOI: 10.17632/kj4rt95pvc.1


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