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 …

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 …

Recently, superconductivity with a T c up to 78 K has been reported in bulk samples of the
bilayer nickelate La 3 Ni 2 O 7 at pressures above 14 GPa. Important theoretical tasks are …

Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

The recent discovery of AV 3 Sb 5 (A= K, Rb, Cs) has uncovered an intriguing arena for
exotic Fermi surface instabilities in a kagome metal. Among them, superconductivity is found …

Motivated by the recent report of room-temperature superconductivity at near-ambient
pressure in N-doped lutetium hydride, we performed a comprehensive, detailed study of the …

In a series of recent reports, doped lead apatite (LK-99) has been proposed as a candidate
ambient temperature and pressure superconductor. However, from both an experimental …

Strong electronic correlations pose one of the biggest challenges to solid state theory.
Recently developed methods that address this problem by starting with the local, eminently …

The self-consistent evaluation of Hubbard parameters using linear-response theory is
crucial for quantitatively predictive calculations based on Hubbard-corrected density …

We introduce HP, an implementation of density-functional perturbation theory, designed to
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …