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ABINIT: Overview and focus on selected capabilities.

Aldo H Romero1, Douglas C Allan2, Bernard Amadon3

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Summary
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The abinit software package offers advanced electronic structure calculations, including density functional theory and many-body perturbation theory. It provides unique capabilities for studying materials under electric fields and strongly correlated systems.

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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.