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Room temperature ionic liquids play an important role in many technologicalapplications and a detailed understanding of their frontier molecular orbitalsis required to optimize interfacial barriers, reactivity and stability withrespect to electron injection and removal. In this work, we calculatequasiparticle energy levels of ionic liquids using first-principles many-bodyperturbation theory within the GW approximation and compare our results tovarious mean-field approaches, including semilocal and hybriddensity-functional theory and Hartree-Fock. We find that the mean-field resultsdepend qualitatively and quantitatively on the treatment ofexchange-correlation effects, while GW calculations produce results that are inexcellent agreement with experimental photoelectron spectra of gas phase ionpairs and ionic liquids. These results establish the GW approach as a valuabletool for understanding the electronic structures of ionic liquids.

Frontier Orbitals and Quasiparticle Energy Levels in Ionic Liquids