The Abinit project: Impact, environment and recent developments

Abstract

Abinitis a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles, numerous properties including total energy, electronic structure, vibrational and thermodynamic properties, different dielectric and non-linear optical properties, and related spectra. In the special issue to celebrate the 40th anniversary of CPC, published in 2009, a detailed account of Abinitwas included [Gonze et al. (2009)], and has been amply cited. The present article comes as a follow-up to this 2009 publication. It includes an analysis of the impact that Abinithas had, through for example the bibliometric indicators of the 2009 publication. Links with several other computational materials science projects are described. This article also covers the new capabilities of Abinitthat have been implemented during the last three years, complementing a recent update of the 2009 article published in 2016. Physical and technical developments inside the abinitapplication are covered, as well as developments provided with the Abinitpackage, such as the multibinitand a-tdepprojects, and related Abinitorganization developments such as AbiPy. The new developments are described with relevant references, input variables, tests, and tutorials. Program summaryProgram Title:AbinitProgram Files doi:http://dx.doi.org/10.17632/csvdrr4d68.1Licensing provisions: GPLv3Programming language: Fortran2003, PythonJournal reference of previous version: X .Gonze et al, Comput. Phys. Commun. 205 (2016) 106–131Does the new version supersede the previous version?: Yes. The present 8.10.3 version is now the up-to-date stable version of abinit, and supercedes the 7.10.5 version.Reasons for the new version: New developmentsSummary of revisions:•Many new capabilities of the main abinitapplication, related to density-functional theory, density-functional perturbation theory, GW, the Bethe-Salpeter equation, dynamical mean-field theory, etc.•New applications in the package: multibinit(second-principles calculations)and tdep(temperature-dependent properties)Nature of problem: Computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational lifetimes, etc. For large-scale systems, second-principles calculations, building upon the first-principles results, are also possible.Solution method: Software application based on density-functional theory and many-body perturbation theory, pseudopotentials, with plane waves or wavelets as basis functions. Different real-time algorithms are implemented for second-principles calculations.