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

作者：Genovese Luigi^*; Videau Brice; Ospici Matthieu; Deutsch Thierry; Goedecker Stefan; Mehaut Jean Francois

来源：Comptes Rendus Mecanique, 2011, 339(2-3): 149-164.

DOI：10.1016/j.crme.2010.12.003

• Computer science
• Density Functional Theory
• Daubechies wavelets
• BigDFT

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.

• 出版日期2011-3
• 单位中国地震局