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

摘要

We present the implementation of a full electronic structure calculation code on a hybrid parallelarchitecture with graphic processing units (GPUs). This implementation is performed on a freesoftware code based on Daubechies wavelets. Such code shows very good performances, systematicconvergence properties, and an excellent efficiency on parallel computers. Our GPU-basedacceleration fully preserves all these properties. In particular, the code is able to run on many coreswhich may or may not have a GPU associated, and thus on parallel and massive parallel hybridmachines. With double precision calculations, we may achieve considerable speedup, between afactor of 20 for some operations and a factor of 6 for the whole density functional theory code.