Double $\mathbf{k}$-Grid Method for Solving the Bethe-Salpeter Equation via Lanczos Approaches

TL;DR

This paper introduces a double k-grid method combined with Lanczos approaches to efficiently solve the Bethe-Salpeter equation for optical spectra, reducing computational cost while maintaining accuracy in complex periodic systems.

Contribution

The authors propose a novel double grid k-sampling technique compatible with Lanczos-based solutions, enabling efficient and accurate optical spectra calculations for large and complex systems.

Findings

Spectra of bulk Si, GaAs, and monolayer MoS2 agree with existing data.

The method reduces computational cost by using a coarse and dense k-grid approach.

Applicable to large-scale systems with high k-sampling requirements.

Abstract

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.