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Daubechies wavelets for high performance electronic structure calculations: The BigDFT project

Luigi Genovese, Brice Videau, Matthieu Ospici, Thierry Deutsch, Stefan Goedecker, Jean-Francois Mehaut
European Synchrotron Radiation Facility, 6, rue Horowitz, BP 220, 38043 Grenoble cedex, France
Comptes Rendus Mecanique (30 December 2010)

@article{genovese2010daubechies,

   title={Daubechies wavelets for high performance electronic structure calculations: The BigDFT project},

   author={Genovese, L. and Videau, B. and Ospici, M. and Deutsch, T. and Goedecker, S. and Mehaut, J.F.},

   journal={Comptes Rendus M{‘e}canique},

   issn={1631-0721},

   year={2010},

   publisher={Elsevier}

}

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In this contribution we will describe in detail a Density Functional Theory method based on a Daubechies wavelets basis set, named BigDFT. We will see that, thanks to wavelet properties, this code shows high systematic convergence properties, very good performances and an excellent efficiency for parallel calculations. BigDFT code operation are also well-suited for GPU acceleration. We will discuss how the problematic of fruitfully benefit of this new technology can be match with the needs of robustness and flexibility of a complex code like BigDFT. This work may be of interest not only for expert in electronic structure calculations, but may also provide feedback to the wider community of high performance scientific computing.
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