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We propose a simple additive approach to simulate X-ray photoelectron spectra(XPS) of macromolecules based on the $GW$ method. Single-shot $GW$ ($G_0W_0$)is a promising technique to compute accurate core-electron binding energies(BEs). However, its application to large molecules is still unfeasible. Tocircumvent the computational cost of $G_0W_0$, we break the macromolecule intotractable building blocks, such as isolated monomers, and sum up thetheoretical spectra of each component, weighted by their molar ratio. In thiswork, we provide a first proof of concept by applying the method to four testpolymers and one copolymer, and show that it leads to an excellent agreementwith experiments. The method could be used to retrieve the composition ofunknown materials and study chemical reactions, by comparing the simulatedspectra with experimental ones.

Modeling X-ray Photoelectron Spectroscopy of Macromolecules Using GW