We present a highly efficient method for the extraction of optical properties of very large molecules via the Bethe-Salpeter equation. The crutch of this approach is the calculation of the action of the effective Coulombic interaction, W, through a stochastic TD Hartree propagation, which uses only 10 stochastic orbitals rather than propagating the full sea of occupied states. This leads to a scaling that is at most cubic in system size, with trivial MPI parallelization. We apply this new method to calculate the spectra and electronic density of the dominant excitons of a carbon-nanohoop bound fullerene system with 520 electrons, using less than 4000 core hours.
@article{arxiv.2205.06690,
title = {Bethe Salpeter Equation Spectra for Very Large Systems},
author = {Nadine Bradbury and Minh Nguyen and Justin R Caram and Daniel Neuhauser},
journal= {arXiv preprint arXiv:2205.06690},
year = {2022}
}