Erik Sevre

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A MPI-friendly density functional theory (DFT) source code was modified within hybrid parallelization including CUDA. The objective is to find out how simple conversions within the hybrid parallelization with mid-range GPUs affect DFT code not originally suitable to CUDA. Several rules of hybrid parallelization for numerical-atomic-orbital (NAO) DFT codes(More)
We modified a MPI-friendly density functional theory (DFT) source code within hybrid paral-lelization including CUDA. Our objective is to find out how simple conversions within the hybrid parallelization with mid-range GPUs affect DFT code not originally suitable to CUDA. We settled several rules of hybrid parallelization for numerical-atomic-orbital (NAO)(More)
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