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What is it about?

BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set. It was developed in an European program. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions.

BigDFT is a GPL software, go to the download page to obtain it and read the installation page.

A manual and some tutorials are also available. BigDFT is shipped with several built-in tests providing extensive examples of input files and capabilities.

The code BigDFT is available in ABINIT, v5.5 and higher but can also be downloaded in a standalone version from this website. The Poisson solver can also be downloaded and used independently. The Poisson solver is integrated in ABINIT, Octopus and CP2K.

Authors

The BigDFT project was an European project (FP6-NEST) from 2005 to 2008.

Four institutions were implicated in the BigDFT project (version < 1.1):

• Commissariat à l'Énergie Atomique (T. Deutsch),
• University of Basel (S. Goedecker),
• Université catholique de Louvain (X. Gonze),
• Christian-Albrechts Universität zu Kiel (R. Schneider).

From 2010, three laboratories are contributing: L_Sim (CEA), UNIBAS and ESRF.

Contributors (v1.6)

• Max Amsler (MA), Basel Universität, Switzerland
• Damien Caliste (DC), INAC, CEA-Grenoble, France
• Sandip De (SD), Basel Universität, Switzerland
• Thierry Deutsch (TD), INAC, CEA-Grenoble, France
• Ivan Duchemin (ID), INAC, CEA-Grenoble, France
• Nazim Dugan (ND), Basel Universität, Switzerland
• Luigi Genovese (LG), INAC, CEA-Grenoble, France
• Seyed Alireza Ghasemi (AG), Basel Universität, Switzerland
• Stefan Goedecker (SG), Basel Universität, Switzerland
• Eduardo Machado-Charry (EM), INAC, CEA-Grenoble, France
• Alessandro Mirone (AM), ESRF, Grenoble, France
• Stephan Mohr (SM), Basel Universität, Switzerland
• Maxime Morinière (MM),
• Normand Mousseau (NM), University of Montreal, Canada
• Bhaarathi Natarajan (BN), INAC, CEA-Grenoble, France
• Ali Sadeghi (AS), Basel Universität, Switzerland
• Huan Tran (HT), Basel Universität, Switzerland
• Brice Videau (BV), INAC, CEA-Grenoble, France
• Alexander Willand (AW), Basel Universität, Switzerland

Contributors (v1.5)

• Max Amsler (MA), Basel Universität, Switzerland
• Eric Bainville (EB), Bealto, Italy
• Damien Caliste (DC), INAC, CEA-Grenoble, France
• Thierry Deutsch (TD), INAC, CEA-Grenoble, France
• Ivan Duchemin (ID), INAC, CEA-Grenoble, France
• Luigi Genovese (LG), INAC, CEA-Grenoble, France
• Seyed Alireza Ghasemi (AG), Basel Universität, Switzerland
• Stefan Goedecker (SG), Basel Universität, Switzerland
• Eduardo Machado-Charry (EM), INAC, CEA-Grenoble, France
• Alessandro Mirone (AM), ESRF, Grenoble, France
• Stephan Mohr (SM), Basel Universität, Switzerland
• Normand Mousseau (NM), University of Montreal, Canada
• Bhaarathi Natarajan (BN), INAC, CEA-Grenoble, France
• Matthieu Ospici (MO), Bull, IMAG, CEA, France
• Brice Videau (BV), INAC, CEA-Grenoble, France
• Alexander Willand (AW), Basel Universität, Switzerland

Contributors (v1.4)

• Max Amsler (MA), Basel Universität, Switzerland
• Damien Caliste (DC), INAC, CEA-Grenoble, France
• Thierry Deutsch (TD), INAC, CEA-Grenoble, France
• Luigi Genovese (LG), ESRF, Grenoble, France
• Seyed Alireza Ghasemi (AG), Basel Universität, Switzerland
• Stefan Goedecker (SG), Basel Universität, Switzerland
• Eduardo Machado-Charry (EM), INAC, CEA-Grenoble, France
• Alessandro Mirone (AM), ESRF, Grenoble, France
• Stephan Mohr (SM), Basel Universität, Switzerland
• Normand Mousseau (NM), University of Montreal, Canada
• Bhaarathi Natarajan (BN), INAC, CEA-Grenoble, France
• Matthieu Ospici (MO), Bull, IMAG, CEA, France
• Brice Videau (BV), INAC, CEA-Grenoble, France
• Alexander Willand (AW), Basel Universität, Switzerland

Contributors (v1.3)

• Damien Caliste (DC), INAC, CEA-Grenoble, France
• Thierry Deutsch (TD), INAC, CEA-Grenoble, France
• Luigi Genovese (LG), ESRF, Grenoble, France
• Alireza Ghasemi (AG), Basel Universität, Switzerland
• Stefan Goedecker (SG), Basel Universität, Switzerland
• Quintin Hill (QH), University of Southampton, United-Kingdom
• Alessandro Mirone (AM), ESRF, Grenoble, France
• Alexey Neelov (AN), Basel Universität, Switzerland
• Matthieu Ospici (MO), Bull, IMAG, CEA, France
• Carlo Sbraccia (CS),

Contributors (v1.2)

• Damien Caliste (DC), INAC, CEA-Grenoble, France
• Thierry Deutsch (TD), INAC, CEA-Grenoble, France
• Luigi Genovese (LG), ESRF, Grenoble, France
• Alexey Neelov (AN), Basel Universität, Switzerland
• Matthieu Ospici (MO), Bull, IMAG, CEA, France

Contributors (v1.1)

• Anders Bergman (AB), INAC, CEA-Grenoble, France
• Damien Caliste (DC), INAC, CEA-Grenoble, France
• Thierry Deutsch (TD), INAC, CEA-Grenoble, France
• Alireza Ghasemi (AG), Basel Universität, Switzerland
• Luigi Genovese (LG), ESRF, Grenoble, France
• Stefan Goedecker (SG), Basel Universität, Switzerland
• Alexey Neelov (AN), Basel Universität, Switzerland
• Matthieu Ospici (MO), Bull, IMAG, CEA, France
• Alexander Willand (AW), Basel Universität, Switzerland

Contributors (v1.0)

• Pierre-Matthieu Anglade (PMA), Université de Caen, France
• Anders Bergman (AB), INAC, CEA-Grenoble, France
• Damien Caliste (DC), INAC, CEA-Grenoble, France
• Thierry Deutsch (TD), INAC, CEA-Grenoble, France
• Fritz Krüger (FK), Kiel Universität, Germany
• Alireza Ghasemi (AG), Basel Universität, Switzerland
• Luigi Genovese (LG), ESRF, Grenoble, France
• Stefan Goedecker (SG), Basel Universität, Switzerland
• Xavier Gonze (XG), Université Catholique de Louvain, Belgium
• Alexey Neelov (AN), Basel Universität, Switzerland
• Jaroslav Piwonski (JP), Kiel Universität, Germany
• Mark Rayson (MR), Basel Universität, Switzerland
• Reinhold Schneider (RS), TU Berlin, Germany
• Oded Zilberberg (OZ),