2021/08/25 by Ignacio M. Alliati, Davide Sangalli, Alliati, Ignacio M. +3 · 1 citation
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.2108.11174
31 pages, 7 figures
openalex publication_date 2021/08/25 · arxiv created 2021/11/23 · arxiv updated 2021/11/24 · openalex created_date 2022/07/25 · openalex updated_date 2026/07/28
Convergence with respect to the size of the k-points sampling-grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the Bethe-Salpeter equation (BSE). We tackle this challenge by proposing a double grid approach to k-sampling compatible with the effective Lanczos-based Haydock iterative solution. Our method relies on a coarse k-grid that drives the computational cost, while a dense k-grid is responsible for capturing excitonic effects, albeit in an approximated way. Importantly, the fine k-grid requires minimal extra computation due to the simplicity of our approach, which also makes the latter straightforward to implement. We performed tests on bulk Si, bulk GaAs and monolayer MoS2, all of which produced spectra in good agreement with data reported elsewhere. This framework has the potential of enabling the calculation of optical spectra in semiconducting systems where the efficiency of the Haydock scheme alone is not enough to achieve a computationally tractable solution of the BSE, e.g., large-scale systems with very stringent k-sampling requirements for achieving convergence.