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

2009/04/09 by Luigi Genovese, Matthieu Ospici, Genovese, Luigi +9
Computer Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #Electromagnetic Scattering and Analysis #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Matrix Theory and Algorithms #Theoretical and Computational Physics

paper · pdf · doi:10.48550/arxiv.0904.1543

openalex publication_date 2009/04/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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.

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