Microscopic screening theory for excitons in two-dimensional materials: A bridge between effective models and ab initio descriptions

Abstract: We present a computational approach for exciton calculations in two-dimensional (2D) materials within the Bethe-Salpeter equation (BSE) framework, employing an atomistic description with point-like orbitals. Unlike widespread efficient calculations that rely on classical or effective interaction models, such as the Rytova-Keldysh model, our method incorporates quantum screened interactions. By explicitly computing the 2D dielectric function at the random-phase approximation level, we capture screening effects beyond such approximations with an accuracy akin to first-principles methods. Consequently, we can realistically estimate excitonic binding energies with a bearable computational cost. A detailed account of the various convergence parameters sheds light on a possible cause of the large dispersion of binding energies reported in the literature using first-principles GW/BSE implementations. This work thus provides an alternative pathway towards efficient and faithful dielectric screening and exciton computations in low-dimensional materials.