The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on Daubechies wavelets. It shows very good performances, systematic convergence properties and an excellent efficiency on parallel computers. Our GPU-based acceleration fully preserves all these properties. In particular, the code is able to run on many cores which may or may not have a GPU associated. It is thus able to run on parallel and massive parallel hybrid environment, also with a non-homogeneous ratio CPU/GPU. With double precision calculations, we may achieve considerable speedup, between a factor of 20 for some operations and a factor of 6 for the whole DFT code.
@article{arxiv.0904.1543,
title = {Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures},
author = {Luigi Genovese and Matthieu Ospici and Thierry Deutsch and Jean-François Méhaut and Alexey Neelov and Stefan Goedecker},
journal= {arXiv preprint arXiv:0904.1543},
year = {2009}
}