National Research Council of Canada. Security and Disruptive Technologies
electronic structure; level alignment; density functional theory; GW
We review approaches to determining the electronic structure and orbital level alignment at nanoscale interfaces. Errors introduced by common exchange–correlation functionals used in Kohn–Sham density functional theory are discussed. We discuss level alignment results based on many-body perturbation theory within the GW approximation, and highlight the technical challenges and solutions faced when applying this approach to nanoscale interfaces.