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 …

Ab initio calculations of the phonon-induced band structure renormalization are currently
based on the perturbative Allen-Heine theory and its many-body generalizations. These …

Carrier mobility is at the root of our understanding of electronic devices. We present a unified
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …

We present a theoretical framework to describe polarons from first principles within a many-
body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we …

The unique intermolecular van der Waals force in emerging two‐dimensional inorganic
molecular crystals (2DIMCs) endows them with highly tunable structures and properties …

The effects of the electron-phonon interaction on optical excitations can be understood in
terms of exciton-phonon coupling and require a careful treatment in low-dimensional …

Electron–phonon interactions are of great importance to a variety of physical phenomena,
and their accurate description is an important goal for first-principles calculations. Isolated …

Accurate predictions of electronic band gaps are key to the computational design of
functional materials with tailored optical and thermoelectric properties. While an accurate …

Modeling the electronic and optical properties of organic semiconductors remains a
challenge for theory, despite the remarkable progress achieved in the last three decades …

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be
represented by localized states such as the Wannier functions. Wannier functions are …