Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures

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dc.creatorGenovese, Luigi
dc.creatorOspici, Matthieu
dc.creatorDeutsch, Thierry
dc.creatorMéhaut, Jean-François
dc.creatorNeelov, Alexey
dc.creatorGoedecker, Stefan
dc.date2009-04-09
dc.date.accessioned2026-07-07T13:01:59Z
dc.date.available2026-07-07T13:01:59Z
dc.descriptionThe 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.
dc.description14 pages, 8 figures
dc.identifierhttps://arxiv.org/abs/0904.1543
dc.identifierhttp://arxiv.org/abs/0904.1543
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/226332
dc.subjectMaterials Science
dc.subjectComputational Physics
dc.titleDensity Functional Theory calculation on many-cores hybrid CPU-GPU architectures
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