ABINIT is an open-sourcesuite 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 9.10.3 was released on June 24, 2023.
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 propertiesedit
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
^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.
^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. CiteSeerX10.1.1.472.7014. doi:10.1524/zkri.220.5.558.65066. ISSN 2196-7105. S2CID 41972265.
^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.
^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.
^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.
abinit, open, source, suite, programs, materials, science, distributed, under, general, public, license, implements, density, functional, theory, using, plane, wave, basis, pseudopotentials, compute, electronic, density, derived, properties, materials, ranging. 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 9 10 3 was released on June 24 2023 Contents 1 Overview 2 Derived properties 3 See also 4 References 5 External linksOverview editABINIT 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 editIn 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 edit nbsp Free and open source software portal List of quantum chemistry and solid state physics softwareReferences edit 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 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 fur 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 X Gonze B Amadon P M Anglade J M Beuken F Bottin P Boulanger F Bruneval D Caliste R Caracas M Cote 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 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 Cote 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 Lukacevic I Martin A Martins C Oliveira M J T Ponce 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 Gonze Xavier Amadon Bernard Antonius Gabriel Arnardi Frederic Baguet Lucas Beuken Jean Michel Bieder Jordan Bottin Francois Bouchet Johann Bousquet Eric Brouwer Nils Bruneval Fabien Brunin Guillaume Cavignac Theo Charraud Jean Baptiste Chena Wei Cote Michel Cottenier Stefaan Denier Jules Geneste Gregory Ghosez Philippe Giantomassi Matteo Gillet Yannick Gingras Olivier Hamann Donald Hautier Geoffroy He Xu Helbig Nicole Holzwarth Natalie Jia Yongchao Jollet Francois 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 Zerah 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 S2CID 209934687 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 M Torrent F Jollet F Bottin G Zerah 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 External links editABINIT web site Graphical version web based of ABINIT nbsp This condensed matter physics related article is a stub You can help Wikipedia by expanding it vte nbsp This scientific software article is a stub You can help Wikipedia by 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