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Univ. Paris-Saclay
Electronic Structure Calculation based on Daubechies Wavelets: BigDFT
Thierry Deutsch
Laboratoire de simulation atomistique, DSM/INAC Grenoble
Mardi 01/04/2014, 10:00-11:30
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Résumé :

In this talk 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.


http://inac.cea.fr/L_Sim/Qui/TDeutsch/
Contact : Luc BARBIER

 

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