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 …

ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …

Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …

ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …

Density functional theory (DFT) is an incredible success story. The low computational cost,
combined with useful (but not yet chemical) accuracy, has made DFT a standard technique …

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

We present GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …

Point defects have a strong impact on the performance of semiconductor and insulator
materials used in technological applications, spanning microelectronics to energy …

We present a Green's function formulation of the quantum defect embedding theory (QDET)
where a double counting scheme is rigorously derived within the G 0 W 0 approximation. We …

We present a method for obtaining outer-valence quasiparticle excitation energies from a
density-functional-theory-based calculation, with an accuracy that is comparable to that of …