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Calculation of RI-MP2 Gradient Using Fermi GPUs

Calculation of RI-MP2 Gradient Using Fermi GPUs. Jihan Kim 1 , Alice Koniges 1 , Berend Smit 1,2 , Martin Head-Gordon 1,2 1 Lawrence Berkeley National Laboratory, USA 2 University of California Berkeley, USA. Hybrid CPU-GPU RI-MP2 Step 4 Algorithm. DIRAC GPU Cluster (NERSC).

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Calculation of RI-MP2 Gradient Using Fermi GPUs