A fast and precise DFT wavelet code

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A fast and precise DFT wavelet code
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descDate Name Thumbnail Size User Description Versions
14:08, 26 February 2019MAX-centre logo.png (file)78 KBDeutsch 2
07:33, 28 February 2018Rangel-Caliste-Genovese-Torrent-2016.pdf (file)
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1.07 MBDeutsch (First article about PAW)1
16:45, 9 February 2018ICTP.pdf (file)
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7.04 MBDeutsch (Presentation from Thierry Deutsch at the Max ICTP Conference January 30. 2018)1
14:12, 25 April 2017Logo-BigDFT.png (file)90 KBDeutsch (Logo of BigDFT)1
15:32, 29 March 2017NOMAD Logo.png (file)629 KBDeutsch (NOMA logo for http://repository.nomad-coe.eu/cms/)1
14:07, 23 February 2017TiO2-surface.png (file)401 KBDeutsch 2
09:42, 1 September 2015ScientificReports.5.13143.pdf (file)1.43 MBDeutsch (Artciel in 2015 about Ni40Ta60 metallic glasses + STM)1
09:03, 1 September 2015Genovese-Deutsch-2015.pdf (file)566 KBDeutsch (New scheme to represent analytic function in a grid preserving the momenta of the given function. Published in 2015.)1
09:01, 1 September 2015Percent-cinchonidine.png (file)144 KBDeutsch (Show in function of hgrid that the collocation scheme is not numerically stable for the local part of potential depending strongly on the monopole error (total ionic charge))1
13:00, 30 July 20152015-JCTC.png (file)467 KBDeutsch (From the article JCTC, 11, 2077 (2015))1
12:04, 3 July 2015PRB92-014101-Fig-1.png (file)717 KBDeutsch 1
09:34, 26 November 2014PRB90-155302-Fig-1.png (file)462 KBDeutsch (Strain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculations Fig. 1: An illustration of a relaxed Si surface with a Ge adatom (in blue) in pedestal position. The surface is reconstructe...)1
08:07, 2 September 2014PRB90-054117-Fig-5.png (file)162 KBDeutsch (Remove the legend)2
08:00, 2 July 2014Linear2014.png (file)172 KBDeutsch (Show localisation regions used in the linear version)1
07:43, 2 July 2014Mohr--2014-linear BigDFT.pdf (file)1.53 MBDeutsch (Reference article about the linear version of BigDFT)1
13:25, 23 September 20132013-09 TD Hands On.pdf (file)105 KBDeutsch (Hands on Multiscale Modelling Methods for Applications in Materials Science CECAM JÜLICH , GERMANY, September 18, 2013 Supercomputer plx in CINECA )1
15:55, 20 September 20132012-02 BigDFT HandsOn.pdf (file)972 KBDeutsch (BigDFT hands-on 2012, OAK RIDGE, TENNESSEE, USA February 6-8 2012 Damien Caliste )1
15:54, 20 September 20132012-02 BigDFT HPC.pdf (file)869 KBDeutsch (BigDFT approach to High Performance Computing Daubechies Wavelets in Electronic Structure Calculation: BigDFT Code Tutorial ORNL/NICS, Oak Ridge, Tennessee, February 6-8 2012 Author: Luigi Genovese )1
15:52, 20 September 20132012-02 BigDFT Formalism.pdf (file)9.85 MBDeutsch (Presentation of the formalism used in BigDFT Electronic Structure Calculation Methods on Accelerators, Oak Ridge, February 6-8 2012 )1
13:59, 18 September 2013CH4 input.dft (file)1 KBDeutsch (Replace output_grid by output_denspot in the comment)2
12:44, 18 September 20132013-09 TD BigDFT Introduction.pdf (file)5.53 MBDeutsch (Course given during the CECAM tutorial Multiscale Modelling Mathods for Applications in Materials Science, 16-20 September 2013, Forschungzentrum centre, Jülich, Germany)1
12:45, 31 July 20132013-07 TD BigDFT Introduction.pdf (file)2.69 MBDeutsch (Course given during the CECAM tutorial 'Atomistic and molecular simulations on massively parallel architectures', July 16, 2013 to July 19, 2013 Location : Chimie ParisTech, Paris, France Authors: Damien Caliste, Luigi Genovese, Thierry Deutsch)1
14:53, 5 April 2013Magic-filter.png (file)66 KBDeutsch (Figure 1 of the paper An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis which describes one of the main feature of BigDFT)1

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