The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

The presence of dipolar layers determines the functionality of most technologically relevant
interfaces. The present contribution reviews how periodic dipole assemblies modify the …

Fundamental gap renormalization due to electronic polarization is a basic phenomenon in
molecular crystals. Despite its ubiquity and importance, all conventional approaches within …

We present a plane-wave implementation of the G 0 W 0 approximation within the projector
augmented wave method code gpaw. The computed band gaps of ten bulk semiconductors …

We calculate single-particle excitation energies for a series of 34 molecules using fully self-
consistent GW, one-shot G 0 W 0, Hartree-Fock (HF), and hybrid density-functional theory …

Graphene holds great promise for post-silicon electronics; however, it faces two main
challenges: opening up a band gap and finding a suitable substrate material. In principle …

Many-body perturbation theory in the GW approximation is a useful method for describing
electronic properties associated with charged excitations. A hierarchy of GW methods exists …

On the basis of first-principles G 0 W 0 calculations we systematically study how the
electronic levels of a benzene molecule are renormalized by substrate polarization when …

The focus of the present article is on understanding the insight that X-ray photoelectron
spectroscopy (XPS) measurements can provide when studying self-assembled monolayers …

A finite-size supercell correction scheme is introduced for the formation energy of charged
defects at surfaces and interfaces. The scheme combines classical electrostatics with the …