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This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as well as the limitations of the tool. We conclude by providing several references for further study.

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[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:

  • Benjamin P Haley (2009), "ABINIT: First-Time User Guide,"

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  1. quantum mechanics
  2. quantum chemistry
  3. physics modeling
  4. NCN@Purdue Supported
  5. NCN Supported
  6. Molecules
  7. molecular electronics
  8. materials
  9. materials science
  10. material properties
  11. energy states
  12. energy levels
  13. energy bands
  14. density function theory
  15. crystals
  16. computational science/engineering
  17. computational electronics
  18. computational chemistry
  19. chemistry
  20. bulk semiconductors
  21. bulk bandstructure
  22. band structure
  23. ab initio
  24. tool:ABINIT
  25. nanoelectronics