Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

In the 60 years since the invention of the laser, the scientific community has developed
numerous fields of research based on these bright, coherent light sources, including the …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

The enigmatic interplay between electronic and magnetic phenomena observed in many
early experiments and outlined in Maxwell's equations propelled the development of …

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 …

Linearized augmented planewave methods are known as the most precise numerical
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

We present a framework for obtaining reliable solid-state charge and optical excitations and
spectra from optimally tuned range-separated hybrid density functional theory. The …

We demonstrate the importance of addressing the Γ vertex and thus going beyond the GW
approximation for achieving the energy levels of liquid water in many-body perturbation …

Linear optical properties can be accurately calculated using the Bethe-Salpeter equation.
After introducing a suitable product basis for the electron-hole pairs, the Bethe-Salpeter …