Recent developments in the ABINIT software package
(2016) In Computer Physics Communications 205. p.106131 Abstract
ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), ManyBody Perturbation Theory (GW approximation and BetheSalpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical... (More)
ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), ManyBody Perturbation Theory (GW approximation and BetheSalpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials. Program summary: . Program title: ABINIT. . Catalogue identifier: AEEU_v2_0. . Program summary URL: . http://cpc.cs.qub.ac.uk/summaries/AEEU_v2_0.html . . Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland. . Licensing provisions: GNU General Public License, version 3. . No. of lines in distributed program, including test data, etc.: 4845789. . No. of bytes in distributed program, including test data, etc.: 71340403. . Distribution format: tar.gz. . Programming language: Fortran2003, PERL scripts, Python scripts. . Classification: 7.3, 7.8. . External routines: (all optional) BigDFT [2], ETSF_IO [3], libxc [4], NetCDF [5], MPI [6], Wannier90 [7], FFTW [8]. . Catalogue identifier of previous version: AEEU_v1_0. . Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2582. . Does the new version supersede the previous version?: Yes. The abinit7.10.5 version is now the up to date stable version of ABINIT. . Nature of problem: . This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, nonlinear couplings, electronic and vibrational lifetimes, and others. . Solution method: . Software application based on Density Functional Theory, ManyBody Perturbation Theory and Dynamical Mean Field Theory, pseudopotentials, with plane waves or wavelets as basis functions. . Reasons for new version: . Since 2009, the abinit5.7.4 version of the code has considerably evolved and is not yet up to date. The abinit 7.10.5 version contains new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions. . Summary of revisions: . •new physical features: quantum effects for the nuclei treated by the Pathintegral Molecular Dynamics; finding transition states using image dynamics (NEB or string methods); two component DFT for electronpositron annihilation; linear response in a Projector AugmentedWave approach PAW, electronphonon interactions and temperature dependence of the gap; Bethe Salpeter Equation BSE; Dynamical Mean Field Theory (DMFT).•new technical features: development of a PAW approach for a wavelet basis; parallelisation of the code on more than 10,000 processors; new build system.•new features in the ABINIT package: tests; test farm; new tutorials; new pseudopotentials and PAW atomic data tables; GUI and postprocessing tools like the AbiPy and APPA libraries. . Running time: . It is difficult to answer to the question as the use of ABINIT is very large. On one hand, ABINIT can run on 10,000 processors for hours to perform quantum molecular dynamics on large systems. On the other hand, tutorials for students can be performed on a laptop within a few minutes. . References: . 1 http://www.gnu.org/copyleft/gpl.txt 2 http://bigdft.org 3 http://www.etsf.eu/fileformats 4 http://www.tddft.org/programs/octopus/wiki/index.php/Libxc 5 http://www.unidata.ucar.edu/software/netcdf 6 https://en.wikipedia.org/wiki/Message_Passing_Interface 7 http://www.wannier.org 8M. Frigo and S.G. Johnson, Proceedings of the IEEE, 93, 216231 (2005). . .
(Less)
 author
 organization
 publishing date
 201608
 type
 Contribution to journal
 publication status
 published
 subject
 keywords
 Density Functional Theory, Electronic structure, Firstprinciples calculation, ManyBody Perturbation Theory
 in
 Computer Physics Communications
 volume
 205
 pages
 26 pages
 publisher
 Elsevier
 external identifiers

 Scopus:84966713040
 ISSN
 00104655
 DOI
 10.1016/j.cpc.2016.04.003
 language
 English
 LU publication?
 yes
 id
 aa50d95002bc40ff9f07a116867d3d80
 date added to LUP
 20161005 11:46:29
 date last changed
 20161011 14:45:00
@misc{aa50d95002bc40ff9f07a116867d3d80, abstract = {<p>ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), ManyBody Perturbation Theory (GW approximation and BetheSalpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials. Program summary: . Program title: ABINIT. . Catalogue identifier: AEEU_v2_0. . Program summary URL: . http://cpc.cs.qub.ac.uk/summaries/AEEU_v2_0.html . . Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland. . Licensing provisions: GNU General Public License, version 3. . No. of lines in distributed program, including test data, etc.: 4845789. . No. of bytes in distributed program, including test data, etc.: 71340403. . Distribution format: tar.gz. . Programming language: Fortran2003, PERL scripts, Python scripts. . Classification: 7.3, 7.8. . External routines: (all optional) BigDFT [2], ETSF_IO [3], libxc [4], NetCDF [5], MPI [6], Wannier90 [7], FFTW [8]. . Catalogue identifier of previous version: AEEU_v1_0. . Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2582. . Does the new version supersede the previous version?: Yes. The abinit7.10.5 version is now the up to date stable version of ABINIT. . Nature of problem: . This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, nonlinear couplings, electronic and vibrational lifetimes, and others. . Solution method: . Software application based on Density Functional Theory, ManyBody Perturbation Theory and Dynamical Mean Field Theory, pseudopotentials, with plane waves or wavelets as basis functions. . Reasons for new version: . Since 2009, the abinit5.7.4 version of the code has considerably evolved and is not yet up to date. The abinit 7.10.5 version contains new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions. . Summary of revisions: . •new physical features: quantum effects for the nuclei treated by the Pathintegral Molecular Dynamics; finding transition states using image dynamics (NEB or string methods); two component DFT for electronpositron annihilation; linear response in a Projector AugmentedWave approach PAW, electronphonon interactions and temperature dependence of the gap; Bethe Salpeter Equation BSE; Dynamical Mean Field Theory (DMFT).•new technical features: development of a PAW approach for a wavelet basis; parallelisation of the code on more than 10,000 processors; new build system.•new features in the ABINIT package: tests; test farm; new tutorials; new pseudopotentials and PAW atomic data tables; GUI and postprocessing tools like the AbiPy and APPA libraries. . Running time: . It is difficult to answer to the question as the use of ABINIT is very large. On one hand, ABINIT can run on 10,000 processors for hours to perform quantum molecular dynamics on large systems. On the other hand, tutorials for students can be performed on a laptop within a few minutes. . References: . 1 http://www.gnu.org/copyleft/gpl.txt 2 http://bigdft.org 3 http://www.etsf.eu/fileformats 4 http://www.tddft.org/programs/octopus/wiki/index.php/Libxc 5 http://www.unidata.ucar.edu/software/netcdf 6 https://en.wikipedia.org/wiki/Message_Passing_Interface 7 http://www.wannier.org 8M. Frigo and S.G. Johnson, Proceedings of the IEEE, 93, 216231 (2005). . .</p>}, author = {Gonze, X. and Jollet, F. and Abreu Araujo, F. and Adams, D. and Amadon, B. and Applencourt, T. and Audouze, C. and Beuken, J. M. and Bieder, J. and Bokhanchuk, A. and Bousquet, E. and Bruneval, F. and Caliste, D. and Côté, M. and Dahm, F. and Da Pieve, F. and Delaveau, M. and Di Gennaro, M. and Dorado, B. and Espejo, C. and Geneste, G. and Genovese, L. and Gerossier, A. and Giantomassi, M. and Gillet, Y. and Hamann, D. R. and He, L. and Jomard, G. and Laflamme Janssen, J. and Le Roux, S. and Levitt, A. and Lherbier, A. and Liu, F. and Lukačević, I. and Martin, A. and Martins, C. and Oliveira, M. J T and Poncé, S. and Pouillon, Y. and Rangel, T. and Rignanese, G. M. and Romero, A. H. and Rousseau, B. and Rubel, O. and Shukri, A. A. and Stankovski, M. and Torrent, M. and Van Setten, M. J. and Van Troeye, B. and Verstraete, M. J. and Waroquiers, D. and Wiktor, J. and Xu, B. and Zhou, A. and Zwanziger, J. W.}, issn = {00104655}, keyword = {Density Functional Theory,Electronic structure,Firstprinciples calculation,ManyBody Perturbation Theory}, language = {eng}, pages = {106131}, publisher = {ARRAY(0xaf9fb58)}, series = {Computer Physics Communications}, title = {Recent developments in the ABINIT software package}, url = {http://dx.doi.org/10.1016/j.cpc.2016.04.003}, volume = {205}, year = {2016}, }