Fast optical absorption spectra calculations for periodic solid state systems (Q782355)

The paper aims to present an improved numerical method for constructing the Bethe-Salpeter (BS) Hamiltonian, which is a known tool for calculations of spectra of various many-body quantum systems. The method is developed for settings with a periodic underlying structure. The proposed method is based on the interpolative separable-density fitting technique. It is demonstrated that the computational cost of the proposed method is close to the optimal limit, in terms of the dependence on the number of samples picked from the Brillouin zone. As a result, optical absorption spectra, predicted by the BS Hamiltonian, can be efficiently computed by means of usual iterative algorithms, such as the Lanczos method. This is a significant improvement against previously used ``brute-force'' approaches. The proposed technique is applied, in particular, to one- and three-dimensional settings based on real solid-state materials, such as graphene and diamond.