×

zbMATH — the first resource for mathematics

Daubechies wavelets for high performance electronic structure calculations: the BigDFT project. (Ondelettes de Daubechies pour le calculs de structure élecronique à haute performance : le code BigDFT.) (English. French summary) Zbl 1221.82009
Summary: 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.

MSC:
82-08 Computational methods (statistical mechanics) (MSC2010)
65T60 Numerical methods for wavelets
65Y05 Parallel numerical computation
Software:
ABINIT; SPIRAL; BigDFT
PDF BibTeX XML Cite
Full Text: DOI