The ABINIT Software Project: Overview and Impact

Xavier Gonze^,1,2*

¹ Université Catholique de Louvain, B-1348 Louvain-la-neuve, Belgium

² Skolkovo Institute of Science and Technology, Moscow, Russia

ABSTRACT: ABINIT is probably the first electronic-structure package to have been released under an open-source license, about twenty years ago. The articles describing the project, its evolution, impact, environment are cited more than 5000 times. ABINIT implements density functional theory (DFT), density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe-Salpether equation), and more specific or advanced formalisms, like dynamical mean-field theory (DMFT) and the "temperature-dependent effective potential" (TDEP) approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAW), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique.

The presentation will start with a brief description of the project and a list of the associated ABINIT capabilities. Then, the usage of ABINIT within the Materials Project will be described : more than 1500 phonon band structures have been generated from high-throughput calculations using ABINIT, with the accompanying dielectric and thermodynamic properties, and made publicly available and downloadable. Recent achievements in the field of electron-phonon coupling effect will also been briefly presented : computation of the electronic mobility in different semiconductors, revealing the role of the quadrupoles in polar and covalent solids, computation of the zero-point renormalization of the electronic band gap in thirty semiconducting and insulating materials, with range 0.3-0.7 eV when light elements are present, revealing also the predominance of the non-adiabatic effects.

Keywords：electronic structure; ABINIT; the materials project; high-throughput calculations; phonon band structures; electron-phonon interaction.