Welcome!


This workshop has the aim to bring together the community of people actively working at the development of the ABINIT application, and some related software applications, in order to discuss the global structure of the package and its possible evolution, to present the formalism and technical details of the most recent implementations, to discuss and synchronize short-term future developments, to discuss long-term strategy and developments, to highlight recent advanced use of ABINIT, to identify new needs and weaknesses.

ABINIT is an open-source software (http://www.abinit.org) for the atomistic modeling of the properties of periodic solids and nanostructures [1,2,3]. Initiated in 1997, ABINIT rapidly became an international project involving groups from all over the world. Nowadays, ABINIT counts more than 1300 registered users and an yearly 40 contributors on average. The package has beyond 500 000 lines of source code. Capabilities of ABINIT include DFT computation of total energy (Pseudopotential/PlaneWaves, Pseudopotential/Wavelets and Projector Augmented Waves), its first-, second- and third- derivatives (e.g. phonon band structure calculations, Raman efficiencies, piezoelectricity, ...), molecular dynamics, GW (including self-consistent GW), Bethe-Salpeter, LDA+U, and TDDFT calculations. LDA+DMFT is in progress (some capabilities are already available). The ABINIT software project, because to its open-source characteristics, is linked/interfaced to many other software projects in the field of atomistic modeling, either by sharing of routines or libraries (LibXC, BIGDFT), or thanks to common file formats (wavefunction files, pseudopotential files ...): DP, EXC, FHIPP, OCTOPUS, YAMBO, SIESTA, WANNIER90, ATOMPAW, OCEAN. The developer workshops form a series of events, crucial for the community of ABINIT developers and associated software projects, organized every two years (Louvain-la-Neuve 2002, Paris 2004, Liège 2007, Autrans 2009). Schools are also organized (Santa Barbara 2005, CECAM Lyon 2006/2007/2008, Querétaro 2008, CECAM Zurich 2009, CECAM Lausanne 2010, Irbid 2010). The developer workshops bring together the community of people actively working at the development of the software, in order to:
  • discuss the global structure of the package and its possible evolution.
  • present the formalism and technical details of the most recent implementations.
  • discuss and synchronize short-term future developments.
  • discuss long-term strategy and developments.
  • highlight recent advanced use of ABINIT
  • identify new needs and weaknesses.
Recent references related to ABINIT are presented hereafter Refs.[3-11]. Some of these describe the use of advanced software engineering techniques related to e.g. the ABINIT build system [4,5], ABINIT “continuous testing” [5], its relationship with open source packaging communities (GENTOO, UBUNTU, DEBIAN) [6], or specification of file formats [7,8], that might be considered as fingerprints of ABINIT (in particular, Refs. [4] and [7] are psi-k newsletter highlights). Recent implementations of physical properties or computational methodologies include :
  • Density-Functional Perturbation Theory in the PAW formalism [9]
  • the Effective-Energy Technique for spectral sums in GW [10]
  • X-Ray Absorption Near Edge Spectroscopy (XANES) [11]
  • the calculation of temperature dependence of band gap energies [12]
  • positron lifetime (within two-component self-consistent DFT)
  • Bethe-Salpeter calculation of excitons in the PAW formalism
  • the use of Graphical Processing Units [3, 13]

References
  1. First-principle computation of material properties: the ABINIT software project. 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, Ph. Ghosez, J.-Y. Raty, and D.C. Allan. Comput. Materials Science 25, 478-492 (2002).
  2. A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zérah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Zeit. Kristall. 220, 558-562 (2005)
  3. ABINIT: First-principles approach to material and nanosystem properties 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, P. 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, and J. W. Zwanziger. Comput. Phys. Commun. 180, 2582 (2009).
  4. Harnessing the power of modern package management tools for a large Fortran-90-based project : the mutation of ABINIT. Y. Pouillon, X. Gonze Psi-k newsletter, highlight 90 (2008).
  5. Organizing software growth and distributed development : the case of Abinit Y. Pouillon, J.-M. Beuken, T. Deutsch, M. Torrent and X. Gonze. Accepted for publication in Computers in Science and Engineering
  6. http://packages.gentoo.org/package/sci-physics/abinit ; http://packages.ubuntu.com/hardy/science/abinit ; http://packages.debian.org/testing/abinit ;
  7. An extensible and and portable file format for electronic structure and crystallographic data. X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M. J. Verstraete Psi-k newsletter, highlight 83 (2007)
  8. Sharing electronic structure and crystallographic data with ETSF_IO. D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze. Comput. Physics Communications 179, 748-758 (2008)
  9. Comparison between Projector Augmented-Wave and Ultrasoft Pseudopotential formalisms at the Density-Functional Perturbation Theory level C. Audouze, F. Jollet, M. Torrent and X. Gonze Phys. Rev. B 78, 035105 : 1-14 (2008)
  10. Ab initio calculations of electronic excitations: Collapsing spectral sums J. A. Berger, L. Reining, and F. Sottile Phys. Rev. B 82, 041103R (2010)
  11. Calculations of the transport properties within the PAW formalism S. Mazevet, M. Torrent, V. Recoules, F. Jollet High Energy Density Physics, 6, 84-88 (2010)
  12. Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure X. Gonze, P. Boulanger and M. Côté Accepted for publication in Annalen der Physik.
  13. Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures L. Genovese, M. Ospici, T. Deutsch, J.F. Mehaut, A. Neelov, S. Goedecker J. Chem. Physics, 131, 034103 (2009).