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 introduction of GW approximation to the electron's self‐energy by Hedin in the 1960s,
where G and W denote the one‐particle Green's function and the screened Coulomb …

We present the GW 100 set. GW 100 is a benchmark set of the ionization potentials and
electron affinities of 100 molecules computed with the GW method using three independent …

The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …

To obtain an effective many-body model of graphene and related materials from first
principles we calculate the partially screened frequency dependent Coulomb interaction. In …

We present first-principles many-body calculations of the dielectric constant, quasiparticle
band structure, and optical absorption spectrum of monolayer MoS 2 using a supercell …

We perform ab initio calculations of the coupling between electrons and small-momentum
polar-optical phonons in monolayer transition-metal dichalcogenides of the 2 H type: MoS 2 …

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 …

Impurities and defects frequently govern materials properties, with the most prominent
example being the doping of bulk semiconductors where a minute amount of foreign atoms …

We present a methodology to calculate the formation energy of a charged defect at a
surface, an interface, or a two-dimensional material in the presence of a macroscopic …