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A reliable and efficient computation of the entire single-particle spectrumof correlated molecules is an outstanding challenge in the field of quantumchemistry, with standard density functional theory approaches often giving aninadequate description of excitation energies and gaps. In this work, we expandupon a recently-introduced approach which relies on a fully self-consistentmany-body perturbation theory, coupled to a non-perturbative truncation of theeffective dynamics at each step. We show that this yields a low-scaling andaccurate method across a diverse benchmark test set, capable of treatingmoderate levels of strong correlation effects, and detail an efficientimplementation for applications up to $\sim1000$ orbitals on parallelresources. We then use this method to characterise the spectral properties ofthe artemisinin anti-malarial drug molecule, resolving discrepancies inprevious works concerning the active sites of the lowest energy fundamentalexcitations of the system.

Scalable and predictive spectra of correlated molecules with moment truncated iterated perturbation theory