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We present a novel hybrid quantum/classical (QM/MM) approach to thecalculation of charged excitations in molecular solids based on the many-bodyGreen's function $GW$ formalism. Molecules described at the $GW$ level areembedded into the crystalline environment modeled with an accurate classicalpolarizable scheme. This allows the calculation of electron addition andremoval energies in the bulk and at crystal surfaces where charged excitationsare probed in photoelectron experiments. By considering the paradigmatic caseof pentacene and perfluoropentacene crystals, we discuss the differentcontributions from intermolecular interactions to electronic energy levels,distinguishing between polarization, which is accounted for combining quantumand classical polarizabilities, and crystal field effects, that can impactenergy levels by up to $\pm0.6$ eV. After introducing band dispersion, weachieve quantitative agreement (within 0.2 eV) on the ionization potential andelectron affinity measured at pentacene and perfluoropentacene crystal surfacescharacterized by standing molecules.

Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory