BigDFT

Principal Investigator: 

INAC
CEA
Email: Thierry.Deutsch@cea.fr

Other application users/developers: 

INAC (CEA-Grenoble), Basel University

Scientific area: 
Computational Material Science, Quantum Chemistry
Abstract: 
BigDFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH seudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions.
Scalability: 
>16 384 IBM BG/Q cores The scalability of the code is also proven on up to 288 nVIDIA M2090 GPUs on CURIE (BULL cluster @ TGCC/GENCI, France)
Versions: 
MPI
OpenMP
CUDA
OpenCL
Tested on platforms: 

BG/P, BG/Q, Cray + GPU (Titan, Oak Ridge), Intel Sandy Bridge, ARM

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