ABINIT: Overview and focus on selected capabilities

Area of Science:

• Computational Materials Science
• Condensed Matter Physics
• Quantum Chemistry

Background:

• abinit is a pioneering open-source electronic structure package with a 20-year history.
• It implements a wide range of theoretical formalisms, including Density Functional Theory (DFT) and Many-Body Perturbation Theory (MBPT).

Purpose of the Study:

• To provide a comprehensive overview of the abinit software package and its capabilities.
• To highlight advanced and unique features of abinit, particularly in the context of materials science research.

Main Methods:

• Utilizes planewave basis sets with pseudopotentials or Projector-Augmented Waves (PAWs).
• Implements Density Functional Theory (DFT), Density-Functional Perturbation Theory (DFPT), GW approximation, Bethe-Salpeter equation, and Dynamical Mean-Field Theory (DMFT).
• Employs the supercell technique for nanostructures and molecules.

Main Results:

• abinit supports advanced calculations for periodic materials, nanostructures, and molecules.
• Focuses on unique capabilities such as DMFT for strongly correlated materials, response to electric fields, nuclear properties, positron annihilation, and Raman intensities.
• Detailed DFPT calculations cover elastic constants, piezoelectricity, flexoelectricity, electronic mobility, and spin-magnetic-field perturbations.

Conclusions:

• abinit offers a versatile and powerful platform for advanced materials simulations.
• Its extensive capabilities, including DFPT and DMFT, facilitate in-depth studies of complex material properties.
• Community-driven projects enhance its utility through datasets and libraries like libpaw.