A brief introduction to the ABINIT software package

Xavier Gonze; Gian Marco Rignanese; Matthieu Verstraete; Jean Michel Beuken; Yann Pouillon; Razvan Caracas; Francois Jollet; Marc Torrent; Gilles Zerah; Masayoshi Mikami; Philippe Ghosez; Marek Veithen; Jean Yves Raty; Valerio Olevano; Fabien Bruneval; Lucia Reining; Rex Godby; Giovanni Onida; Donald R. Hamann; Douglas C. Allan

doi:10.1524/zkri.220.5.558.65066

A brief introduction to the ABINIT software package

Xavier Gonze^*, Gian Marco Rignanese, Matthieu Verstraete, Jean Michel Beuken, Yann Pouillon, Razvan Caracas, Francois Jollet, Marc Torrent, Gilles Zerah, Masayoshi Mikami, Philippe Ghosez, Marek Veithen, Jean Yves Raty, Valerio Olevano, Fabien Bruneval, Lucia Reining, Rex Godby, Giovanni Onida, Donald R. Hamann, Douglas C. Allan

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.

Original language	English
Pages (from-to)	558-562
Number of pages	5
Journal	Zeitschrift fur Kristallographie
Volume	220
Issue number	5-6
DOIs	https://doi.org/10.1524/zkri.220.5.558.65066
Publication status	Published - 2005
Externally published	Yes

Funding

Several authors (X.G, G.-M. R., M.V., J.-Y. R.) thank the National Fund for Scientific Research (F.N.R.S.-Belgium) for financial support. This project has been supported by the Communauté Franc¸aise de Belgique (through a subvention “Actions de Recherche Concertées”), by the Belgian Federal State (“Poles d’attraction Inter-universitaires”, Phase V), by the European Union (contracts HPRN-CT-2002-00317 [“EXCITING” Research Training Network “First-principles approach to the calculation of optical properties of solids”], HPRN-CT-2000-00167 [“NANOPHASE” Research Training Network “Nanoscale photon absorption and spectroscopy with electrons”], and NMP4-CT-2004-500198 [“NANOQUANTA” Network of Excellence, “Nanoscale quantum simulations for nanostructures and advanced materials”]), and the French “Groupe de Recherche sur la Théorie de la Fonctionnelle de la Densité” (GDR-DFT).

Funders	Funder number
Communauté Franc¸aise de Belgique
F.N.R.S.-Belgium
European Commission	HPRN-CT-2002-00317, NMP4-CT-2004-500198, HPRN-CT-2000-00167
Fonds De La Recherche Scientifique - FNRS

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Gonze, X., Rignanese, G. M., Verstraete, M., Beuken, J. M., Pouillon, Y., Caracas, R., Jollet, F., Torrent, M., Zerah, G., Mikami, M., Ghosez, P., Veithen, M., Raty, J. Y., Olevano, V., Bruneval, F., Reining, L., Godby, R., Onida, G., Hamann, D. R., & Allan, D. C. (2005). A brief introduction to the ABINIT software package. Zeitschrift fur Kristallographie, 220(5-6), 558-562. https://doi.org/10.1524/zkri.220.5.558.65066

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title = "A brief introduction to the ABINIT software package",

abstract = "A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.",

author = "Xavier Gonze and Rignanese, {Gian Marco} and Matthieu Verstraete and Beuken, {Jean Michel} and Yann Pouillon and Razvan Caracas and Francois Jollet and Marc Torrent and Gilles Zerah and Masayoshi Mikami and Philippe Ghosez and Marek Veithen and Raty, {Jean Yves} and Valerio Olevano and Fabien Bruneval and Lucia Reining and Rex Godby and Giovanni Onida and Hamann, {Donald R.} and Allan, {Douglas C.}",

year = "2005",

doi = "10.1524/zkri.220.5.558.65066",

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Gonze, X, Rignanese, GM, Verstraete, M, Beuken, JM, Pouillon, Y, Caracas, R, Jollet, F, Torrent, M, Zerah, G, Mikami, M, Ghosez, P, Veithen, M, Raty, JY, Olevano, V, Bruneval, F, Reining, L, Godby, R, Onida, G, Hamann, DR & Allan, DC 2005, 'A brief introduction to the ABINIT software package', Zeitschrift fur Kristallographie, vol. 220, no. 5-6, pp. 558-562. https://doi.org/10.1524/zkri.220.5.558.65066

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AU - Gonze, Xavier

AU - Rignanese, Gian Marco

AU - Verstraete, Matthieu

AU - Beuken, Jean Michel

AU - Pouillon, Yann

AU - Caracas, Razvan

AU - Jollet, Francois

AU - Torrent, Marc

AU - Zerah, Gilles

AU - Mikami, Masayoshi

AU - Ghosez, Philippe

AU - Veithen, Marek

AU - Raty, Jean Yves

AU - Olevano, Valerio

AU - Bruneval, Fabien

AU - Reining, Lucia

AU - Godby, Rex

AU - Onida, Giovanni

AU - Hamann, Donald R.

AU - Allan, Douglas C.

PY - 2005

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A brief introduction to the ABINIT software package

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