Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3166140
Keywords
density functional theory; physics computing
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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.
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