ABINIT

Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

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Archive Version 2.0.9
Published on 16 Nov 2010 All versions

doi:10.4231/D3QF8JJ5C cite this

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Abstract

ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory, using pseudopotentials and a planewave basis.
ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulation using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. In addition to the main ABINIT code, different utility programs are provided.

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ABINIT code, a common project of the Université Catholique de Louvain, Corning Incorporated, the Université de Liège, the Commissariat à l'Energie Atomique, Mitsubishi Chemical Corp. and the Ecole Polytechnique Palaiseau

Official site

Credits

This work was partially funded by NSF's Network for Computational Nanotechnology.

References

[1] X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan, "First-principles computation of material properties : the ABINIT software project", Computational Materials Science 25, 478-492 (2002).

[2] X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan, "A brief introduction to the ABINIT software package", Zeit. Kristallogr. 220, 558-562 (2005).

Cite this work

Researchers should cite this work as follows:

  • If you use the simulations from this tool for publication, please cite the following in your publication: A. Palaria, X. Wang, B. Haley, M Mannino, G. Klimeck, "ABINIT on nanoHUB". Also, in the body of the paper, or in the acknowledgments, mention "The present results have been obtained through the use of the ABINIT code, a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http://www.abinit.org)"

  • Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck (2021), "ABINIT," https://nanohub.org/resources/abinit. (DOI: 10.4231/D3QF8JJ5C).

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Tags

  1. ABINIT
  2. ab initio
  3. charge density
  4. computational materials science
  5. density functional theory (DFT)
  6. electronic structure
  7. materials science
  8. nanoelectronics
  9. NCN Group - Chemistry
  10. NCN Group - Materials Science
  11. total energy