Ionization Potentials of Solids: The Importance of Vertex Corrections

The ionization potential is a fundamental key quantity with great relevance to diverse material properties. We find that state of the art methods based on density functional theory and simple diagrammatic approaches as commonly taken in the GW approximation predict the ionization potentials of semiconductors and insulators unsatisfactorily. Good agreement between theory and experiment is obtained only when diagrams resulting from the antisymmetry of the many-electron wave function are taken into account via vertex corrections in the self-energy. The present approach describes both localized and delocalized states accurately, making it ideally suited for a wide class of materials and processes.