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ABINIT: First-Time User Guide

By Benjamin P Haley

Purdue University

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Abstract

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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NCN@Purdue

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:

  • Benjamin P Haley (2009), "ABINIT: First-Time User Guide," https://nanohub.org/resources/6874.

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