ABINIT
ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License. ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids. It is developed collaboratively by researchers throughout the world.[1][2][3][4][5] A web-based easy-to-use graphical version, which includes access to a limited set of ABINIT's full functionality, is available for free use through the nanohub.
The latest version 10.6.5 was released in March 2026.
Overview
ABINIT implements density functional theory by solving the Kohn–Sham equations describing the electrons in a material, expanded in a plane wave basis set and using a self-consistent conjugate gradient method to determine the energy minimum. Computational efficiency is achieved through the use of fast Fourier transforms,[6] and pseudopotentials to describe core electrons. As an alternative to standard norm-conserving pseudopotentials, the projector augmented-wave method[7] may be used. In addition to total energy, forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out. Materials that can be treated by ABINIT include insulators, metals, and magnetically ordered systems including Mott-Hubbard insulators.
Derived properties
In addition to computing the electronic ground state of materials, ABINIT implements density functional perturbation theory to compute response functions including
- Phonons
- Dielectric response
- Born effective charges and IR oscillator strength tensor
- Response to strain and elastic properties
- Nonlinear responses, including piezoelectric response, Raman cross sections, and electro-optic response.
ABINIT can also compute excited state properties via
- time-dependent density functional theory
- many-body perturbation theory, using the GW approximation and Bethe–Salpeter equation.
See also
Lua error in mw.title.lua at line 404: bad argument #2 to 'title.new' (unrecognized namespace name 'Portal').
References
- ^ Page Module:Citation/CS1/styles.css has no content.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; P. Ghosez; J.-Y. Raty; D.C. Allan (2002). "First-principles computation of material properties: the ABINIT software project". Computational Materials Science. 25 (3): 478. doi:10.1016/S0927-0256(02)00325-7.
- ^ Page Module:Citation/CS1/styles.css has no content.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.W. Godby; G. Onida; D.R. Hamann; D.C. Allan (2005). "A brief introduction to the ABINIT software package". Zeitschrift für Kristallographie. 220 (5/6): 558–562. Bibcode:2005ZK....220..558G. CiteSeerX 10.1.1.472.7014. doi:10.1524/zkri.220.5.558.65066. ISSN 2196-7105. S2CID 41972265.
- ^ Page Module:Citation/CS1/styles.css has no content.X. Gonze; B. Amadon; P.-M. Anglade; J.-M. Beuken; F. Bottin; P. Boulanger; F. Bruneval; D. Caliste; R. Caracas; M. Côté; T. Deutsch; L. Genovese; Ph. Ghosez; M. Giantomassi; S. Goedecker; D.R. Hamann; P. Hermet; F. Jollet; G. Jomard; S. Leroux; M. Mancini; S. Mazevet; M.J.T. Oliveira; G. Onida; Y. Pouillon; T. Rangel; G.-M. Rignanese; D. Sangalli; R. Shaltaf; M. Torrent; M.J. Verstraete; G. Zerah; J.W. Zwanziger (2009). "ABINIT: First-principles approach to material and nanosystem properties". Computer Physics Communications. 180 (12): 2582. Bibcode:2009CoPhC.180.2582G. doi:10.1016/j.cpc.2009.07.007. hdl:10261/95956.
- ^ Page Module:Citation/CS1/styles.css has no content.Gonze, X.; Jollet, F.; Abreu Araujo, F.; Adams, D.; Amadon, B.; Applencourt, T.; Audouze, C.; Beuken, J.-M.; Bieder, J.; Bokhanchuk, A.; Bousquet, E.; Bruneval, F.; Caliste, D.; Côté, M.; Dahm, F.; Da Pieve, F.; Delaveau, M.; Di Gennaro, M.; Dorado, B.; Espejo, C.; Geneste, G.; Genovese, L.; Gerossier, A.; Giantomassi, M.; Gillet, Y.; Hamann, D.R.; He, L.; Jomard, G.; Laflamme Janssen, J.; Le Roux, S.; Levitt, A.; Lherbier, A.; Liu, F.; Lukačević, I.; Martin, A.; Martins, C.; Oliveira, M.J.T.; Poncé, S.; Pouillon, Y.; Rangel, T.; Rignanese, G.-M.; Romero, A.H.; Rousseau, B.; Rubel, O.; Shukri, A.A.; Stankovski, M.; Torrent, M.; Van Setten, M.J.; Van Troeye, B.; Verstraete, M.J.; Waroquiers, D.; Wiktor, J.; Xu, B.; Zhou, A.; Zwanziger, J.W. (2016). "Recent developments in the ABINIT software package". Computer Physics Communications. 205: 106–131. Bibcode:2016CoPhC.205..106G. doi:10.1016/j.cpc.2016.04.003. ISSN 0010-4655.
- ^ Page Module:Citation/CS1/styles.css has no content.Gonze, Xavier; Amadon, Bernard; Antonius, Gabriel; Arnardi, Frédéric; Baguet, Lucas; Beuken, Jean-Michel; Bieder, Jordan; Bottin, Francois; Bouchet, Johann; Bousquet, Eric; Brouwer, Nils; Bruneval, Fabien; Brunin, Guillaume; Cavignac, Théo; Charraud, Jean-Baptiste; Chena, Wei; Côté, Michel; Cottenier, Stefaan; Denier, Jules; Geneste, Grégory; Ghosez, Philippe; Giantomassi, Matteo; Gillet, Yannick; Gingras, Olivier; Hamann, Donald; Hautier, Geoffroy; He, Xu; Helbig, Nicole; Holzwarth, Natalie; Jia, Yongchao; Jollet, François; Lafargue-Dit-Hauret, William; Lejaeghere, Kurt; Marques, Miguel; Martin, Alexandre; Martins, Cyril; Miranda, Henrique; Naccarato, Francesco; Persson, Kristin; Petretto, Guido; Planes, Valentin; Pouillon, Yann; Prokhorenko, Sergei; Ricci, Fabio; Rignanese, Gian-Marco; Romero, Aldo; Schmitt, Michael; Torrent, Marc; van Setten, Michiel; Van Troeye, Benoit; Verstraete, Matthieu; Zérah, Gilles; Zwanziger, Josef (2020). "The Abinit project: Impact, environment and recent developments". Computer Physics Communications. 248 107042. Bibcode:2020CoPhC.24807042G. doi:10.1016/j.cpc.2019.107042. hdl:2078.1/225653. S2CID 209934687.
- ^ Page Module:Citation/CS1/styles.css has no content.S. Goedecker (1997). "Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply--Add Instructions". SIAM Journal on Scientific Computing. 18 (6): 1605. Bibcode:1997SJSC...18.1605G. doi:10.1137/S1064827595281940.
- ^ Page Module:Citation/CS1/styles.css has no content.M. Torrent; F. Jollet; F. Bottin; G. Zérah; X. Gonze (2008). "Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure". Computational Materials Science. 42 (2): 337. doi:10.1016/j.commatsci.2007.07.020.
