title: Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures.
abstract: 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.
authors.affiliation: European Synchrotron Radiation Facility, 6 rue Horowitz, BP 220, 38043 Grenoble, France. markus.schroeder@pci.uni-heidelberg.de
authors.forename: Luigi
authors.initials: L
authors.lastname: Genovese
authors.forename: Matthieu
authors.initials: M
authors.lastname: Ospici
authors.forename: Thierry
authors.initials: T
authors.lastname: Deutsch
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Méhaut
authors.forename: Alexey
authors.initials: A
authors.lastname: Neelov
authors.forename: Stefan
authors.initials: S
authors.lastname: Goedecker