Abstract
ABINITis a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles, numerous properties including total energy, electronic structure, vibrational and thermodynamic properties, different dielectric and non-linear optical properties, and related spectra. In the special issue to celebrate the 40th anniversary of CPC, published in 2009, a detailed account of ABINITwas included [Gonze et al. (2009)], and has been amply cited. The present article comes as a follow-up to this 2009 publication. It includes an analysis of the impact that ABINIThas had, through for example the bibliometric indicators of the 2009 publication. Links with several other computational materials science projects are described. This article also covers the new capabilities of ABINITthat have been implemented during the last three years, complementing a recent update of the 2009 article published in 2016. Physical and technical developments inside the abinitapplication are covered, as well as developments provided with the ABINITpackage, such as the MULTIBINITand A-TDEPprojects, and related ABINITorganization developments such as ABIPY. The new developments are described with relevant references, input variables, tests, and tutorials. Program summary: Program Title: ABINIT Program Files doi: http://dx.doi.org/10.17632/csvdrr4d68.1 Licensing provisions: GPLv3 Programming language: Fortran2003, Python Journal reference of previous version: X.Gonze et al, Comput. Phys. Commun. 205 (2016) 106–131 Does the new version supersede the previous version?: Yes. The present 8.10.3 version is now the up-to-date stable version of abinit, and supercedes the 7.10.5 version. Reasons for the new version: New developments Summary of revisions: • Many new capabilities of the main abinitapplication, related to density-functional theory, density-functional perturbation theory, GW, the Bethe-Salpeter equation, dynamical mean-field theory, etc. • New applications in the package: multibinit(second-principles calculations)and tdep(temperature-dependent properties) Nature of problem: Computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational lifetimes, etc. For large-scale systems, second-principles calculations, building upon the first-principles results, are also possible. Solution method: Software application based on density-functional theory and many-body perturbation theory, pseudopotentials, with plane waves or wavelets as basis functions. Different real-time algorithms are implemented for second-principles calculations.
Original language | English |
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Article number | 107042 |
Journal | Computer Physics Communications |
Volume | 248 |
DOIs | |
Publication status | Published - Mar 2020 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2019 Elsevier B.V.
Funding
This work has been supported by the Fonds de la Recherche Scientifique (F.R.S.-FNRS Belgium) through the PdR Grants No. T.0238.13 - AIXPHO (X.G., M.G. G.-M. R.), HiT4FiT (Ph.G.), No. T.1071.15 - HTBaSE (H.P.C.M.), and No. T.0103.19 - ALPS (X.G., M.J.V.), an “Aspirant” mandate (G.B.), and a “Chargé de recherche” mandate (Y.J.). X.G. acknowledges the hospitality of the CEA DAM-DIF during the year 2017. G.-M.R. also acknowledges support from the Fonds de la Recherche Scientifique (F.R.S.-FNRS Belgium) . It has also been supported (Ph.G) by the EU and FRS-FNRS, Belgium through the M-ERA.NET project SIOX. G.P., M.G., X.G., Ph. G. and G.-M. R. acknowledge support from the Communauté française de Belgique, Belgium through the BATTAB project ( ARC 14/19-057) and the the AIMED project. Computational resources have been provided by the supercomputing facilities of the Université catholique de Louvain (CISM/UCL), by the University of Liège, the Consortium des Equipements de Calcul Intensif en Fédération Wallonie Bruxelles (CECI) funded by the FRS-FNRS, Belgium under Grant No. 2.5020.11 , and the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region under the Grant No 1117545 . S.C. acknowledges financial support from OCAS NV by an OCAS-endowed chair at Ghent University, Belgium . This work moreover benefited from the Research Foundation Flanders (FWO), Belgium through the personal postdoctoral fellowship of K.L. and project Nr. G0E0116N . M.A.L.M acknowledges partial support from the German DFG through the project MA6787/6-1 . This work (A.R.) has been supported by the DMREF-NSF, Belgium 1434897 , National Science Fondation, United States OAC-1740111 and U.S. Department of Energy, United States DE-SC0016176 projects. Over the years, the ABINITproject has benefited from contributions of numerous scientists not present in the list of coauthors. We are grateful to these persons, and we want to acknowledge their contributions. Also, we thank the people who have expressed their appreciation of the ABINITteam work. This work has been supported by the Fonds de la Recherche Scientifique (F.R.S.-FNRS Belgium) through the PdR Grants No. T.0238.13 - AIXPHO (X.G. M.G. G.-M. R.), HiT4FiT (Ph.G.), No. T.1071.15 - HTBaSE (H.P.C.M.), and No.T.0103.19 - ALPS (X.G. M.J.V.), an ?Aspirant? mandate (G.B.), and a ?Charg? de recherche? mandate (Y.J.). X.G. acknowledges the hospitality of the CEA DAM-DIF during the year 2017. G.-M.R. also acknowledges support from the Fonds de la Recherche Scientifique (F.R.S.-FNRS Belgium). It has also been supported (Ph.G) by the EU and FRS-FNRS, Belgium through the M-ERA.NET project SIOX. G.P. M.G. X.G. Ph. G. and G.-M. R. acknowledge support from the Communaut? fran?aise de Belgique, Belgium through the BATTAB project (ARC 14/19-057) and the the AIMED project. Computational resources have been provided by the supercomputing facilities of the Universit? catholique de Louvain (CISM/UCL), by the University of Li?ge, the Consortium des Equipements de Calcul Intensif en F?d?ration Wallonie Bruxelles (CECI) funded by the FRS-FNRS, Belgium under Grant No. 2.5020.11, and the Tier-1 supercomputer of the F?d?ration Wallonie-Bruxelles funded by the Walloon Region under the Grant No 1117545. S.C. acknowledges financial support from OCAS NV by an OCAS-endowed chair at Ghent University, Belgium. This work moreover benefited from the Research Foundation Flanders (FWO), Belgium through the personal postdoctoral fellowship of K.L. and project Nr. G0E0116N. This work (G.A.) was supported by the National Science Foundation, United States under grant DMR-1508412 which provided for basic theory and formalism, and by the Center for Computational Study of Excited-State Phenomena in Energy Materials funded by the U. S. Department of Energy, Office of Basic Energy Sciences, United States, under Contract No. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory which provided for algorithm and code developments and simulations. This work (M.C. O.G.) has been supported by the Fonds de Recherche du Qu?bec Nature et Technologie (FRQ-NT), Canada, the Natural Sciences and Engineering Research Council of Canada (NSERC) under grants RGPIN-2016-06666. Computational resources have been provided by the Canadian Foundation for Innovation, the Minist?re de l??ducation des Loisirs et du Sport (Qu?bec), Calcul Qu?bec, and Compute Canada. This work (J.Z.) has been supported by the Canada Research Chairs program, and was enabled in part by support provided by Westgrid (www.westgrid.ca) and Compute Canada (www.computecanada.ca). M.A.L.M acknowledges partial support from the German DFG through the project MA6787/6-1. K.A.P. acknowledges support from the U.S. Department of Energy, Office of Science, United States, Office of Basic Energy Sciences, United States, Materials Sciences and Engineering Division under Contract DE-AC02-05-CH11231: Materials Project program KC23MP. This work (Y.P.) has been supported by the RETOS Colaboraci?n Funding Program of MINECO, Government of Spain (SIESTA-PRO, ref. RTC-2016-5681-7). This work (A.R.) has been supported by the DMREF-NSF, Belgium1434897, National Science Fondation, United StatesOAC-1740111 and U.S. Department of Energy, United StatesDE-SC0016176 projects. This work (G.A.) was supported by the National Science Foundation, United States under grant DMR-1508412 which provided for basic theory and formalism, and by the Center for Computational Study of Excited-State Phenomena in Energy Materials funded by the U. S. Department of Energy , Office of Basic Energy Sciences, United States , under Contract No. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory which provided for algorithm and code developments and simulations. K.A.P. acknowledges support from the U.S. Department of Energy , Office of Science, United States , Office of Basic Energy Sciences, United States , Materials Sciences and Engineering Division under Contract DE-AC02-05-CH11231 : Materials Project program KC23MP. This work (J.Z.) has been supported by the Canada Research Chairs program , and was enabled in part by support provided by Westgrid ( www.westgrid.ca ) and Compute Canada ( www.computecanada.ca ). This work (Y.P.) has been supported by the RETOS Colaboración Funding Program of MINECO , Government of Spain (SIESTA-PRO, ref. RTC-2016-5681-7 ). This work (M.C., O.G.) has been supported by the Fonds de Recherche du Québec Nature et Technologie (FRQ-NT), Canada , the Natural Sciences and Engineering Research Council of Canada (NSERC) under grants RGPIN-2016-06666 . Computational resources have been provided by the Canadian Foundation for Innovation, the Ministère de l’Éducation des Loisirs et du Sport (Québec), Calcul Québec, and Compute Canada.
Funders | Funder number |
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AIXPHO | |
CECI | 2.5020.11 |
Canadian Foundation for Innovation | |
Consortium des Equipements de Calcul Intensif en F?d?ration Wallonie Bruxelles | |
DMREF-NSF | OAC-1740111 |
F?d?ration Wallonie-Bruxelles | |
German Research Foundation (DFG) | MA6787/6-1 |
Loisirs et du Sport | |
National Science Fondation, United | StatesOAC-1740111 |
Office of Basic Energy Sciences | DE-AC02-05CH11231 |
U. S. Department of Energy | |
Walloon Region | 1117545 |
National Science Foundation | DMR-1508412 |
U.S. Department of Energy | |
Office of Science | DE-AC02-05-CH11231 |
California Earthquake Authority | |
Institut national de la recherche scientifique | |
Compute Canada | |
Shell United States | DE-SC0016176 |
Natural Sciences and Engineering Research Council of Canada | RGPIN-2016-06666 |
European Commission | ARC 14/19-057 |
Canada Research Chairs | |
Fonds Wetenschappelijk Onderzoek | G0E0116N |
Fonds de recherche du Québec – Nature et technologies | |
Ministerio de Economía y Competitividad | RTC-2016-5681-7 |
Universiteit Gent | |
OCAS |
Keywords
- ABINIT
- Density-functional theory
- Electronic structure
- First-principles calculation
- Many-body perturbation theory