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 …
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 …
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto) electronic devices and …