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 …

Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …

We introduce the Computational 2D Materials Database (C2DB), which organises a variety
of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around …

First-principles calculations in crystalline structures are often performed with a planewave
basis set. To make the number of basis functions tractable two approximations are usually …

The colour centre platform holds promise for quantum technologies, and hexagonal boron
nitride has attracted attention due to the high brightness and stability, optically addressable …

ABINIT [http://www. abinit. org] allows one to study, from first-principles, systems made of
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …

In past decades the scientific community has been looking for a reliable first-principles
method to predict the electronic structure of solids with high accuracy. Here we present an …

We present GW calculations for small and large gap systems comprising typical
semiconductors (Si, SiC, GaAs, GaN, ZnO, ZnS, CdS, and AlP), small gap semiconductors …

Algorithmic details and results of fully frequency-dependent G 0 W 0 calculations are
presented. The implementation relies on the spectral representation of the involved matrices …

Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely
within density functional theory is a long-standing challenge. Here, we present a simple and …