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 …

Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

We present a first-principles theory of the quasiparticle energies in semiconductors and
insulators described in terms of the electron self-energy operator. The full dielectric matrix is …

A scheme that reduces the calculations of ground-state properties of systems of interacting
particles exactly to the solution of single-particle Hartree-type equations has obvious …

Electronic excitations lie at the origin of most of the commonly measured spectra. However,
the first-principles computation of excited states requires a larger effort than ground-state …

The local-density approximation for the exchange-correlation potential understimates the
fundamental band gaps of semiconductors and insulators by about 40%. It is argued here …

Many observables such as the density, total energy, or electric current, can be expressed
explicitly in terms of the one‐body Green's function, which describes electron addition or …

Calculations of ground-state and excited-state properties of materials have been one of the
major goals of condensed matter physics. Ground-state properties of solids have been …

How can the fundamental band gap of an insulator be predicted? As a difference of ground‐
state energies, the fundamental gap seems to fall within the reach of density functional …

We show how the density-functional theory (DFT) exchange-correlation potential V xc (r) of a
semiconductor is calculated from the self-energy operator Σ (r, r', ω), and how Σ is obtained …