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ABINIT
Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface
Launch Tool
Archive Version 2.1.0
Published on 21 Dec 2010
Latest version: 2.8.5. All versions
doi:10.4231/D31N7XM6S cite this
This tool is closed source.
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Abstract
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
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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:
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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)"