BigDFT

BigDFT is an ab initio electronic structure code based on a wavelet representation, offering systematically controllable accuracy and excellent scalability on modern HPC architectures. It is used to study complex materials, large-scale systems, and problems in chemistry and biophysics.

The work carried out within the CExA project is aligned with BigDFT’s strategic direction: it has enabled the exploration of the most suitable programming paradigms for executing code on exascale architectures, optimizing its performance on GPUs, and enhancing its portability and energy efficiency. CExA also serves as a foundational environment for co-design, code modernization, and preparing for future EuroHPC architectures. This collaboration directly contributes to the code’s long-term viability and its position as one of the leading applications for high-performance computing in Europe.

The code is open-source and available on github