Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures.

Research paper by Luigi L Genovese, Matthieu M Ospici, Thierry T Deutsch, Jean-François JF Méhaut, Alexey A Neelov, Stefan S Goedecker

Indexed on: 25 Jul '09Published on: 25 Jul '09Published in: The Journal of chemical physics


We present the implementation of a full electronic structure calculation code on a hybrid parallel architecture with graphic processing units (GPUs). This implementation is performed on a free software code based on Daubechies wavelets. Such code 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, and thus on parallel and massive parallel hybrid machines. 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 density functional theory code.