Low-cost, nontoxic, and earth-abundant photovoltaic materials are long-sought targets in the
solar cell research community. Perovskite-inspired materials have emerged as promising …

The growing worldwide energy needs call for developing novel materials for energy
applications. Ab initio density functional theory (DFT) calculations allow the understanding …

This paper summarises the theory and functionality behind Questaal, an open-source suite
of codes for calculating the electronic structure and related properties of materials from first …

Ferromagnetism in van der Waals systems, preserved down to a monolayer limit, attracted
attention to a class of materials with general composition CrX3 (X= I, Br, and Cl), which are …

We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …

In recent years, Green's function methods have garnered considerable interest due to their
ability to target both charged and neutral excitations. Among them, the well-established GW …

We derive the explicit expression of the three self-energies that one encounters in many-
body perturbation theory: the well-known GW self-energy, as well as the particle–particle …

We present an extension of the quasiparticle self-consistent GW approximation (QS GW)[T.
Kotani, Phys. Rev. B 76, 165106 (2007) 10.1103/PhysRevB. 76.165106] to include vertex …

The van der Waals material GeSe is a potential solar absorber, but its optoelectronic
properties are not yet fully understood. Here, through a combined theoretical and …

We explore the electronic band structure of freestanding monolayers of chromium trihalides
Cr X 3, X= Cl, Br, I, within an advanced ab initio theoretical approach based on the use of …