GPGPU Application to the Computation of Hamiltonian Matrix Elements between Non-orthogonal Slater Determinants in the Monte Carlo Shell Model
Tomoaki Togashi, Noritaka Shimizu, Y. Utsuno, Takashi Abe, Takaharu Otsuka · Procedia Computer Science · 2014
We apply the computation with a GPU accelerator to calculate Hamiltonian matrix elements between non-orthogonal Slater determinants utilized in the Monte Carlo shell model. The bottleneck of this calculation is the two-body part in the computation of Hamiltonian matrix elements. We explain an efficient computational method to overcome this bottleneck. For General-Purpose computing on the GPU (GPGPU) of this method, we propose a computational procedure to avoid the unnecessary costs of data transfer into a GPU device and aim for efficient computation with the cuBLAS interface and the OpenACC directive. As a result, we achieve about 40 times better performance in FLOPS as compared with a single-threaded process of CPU for the two-body part in the computation of Hamiltonian matrix elements.