GPU based acceleration of first principles calculation

H. Tomono, M. Aoki, T. Iitaka, K. Tsumuraya
School of Science and Technology, Meiji University, Kawasaki, Kanagawa 214-8571, Japan
Journal of Physics Conference Series (2010) Volume: 215, Pages: 012121


   title={GPU based acceleration of first principles calculation},

   author={Tomono, H. and Aoki, M. and Iitaka, T. and Tsumuraya, K.},

   booktitle={Journal of Physics: Conference Series},




   organization={IOP Publishing}


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We present a Graphics Processing Unit (GPU) accelerated simulations of first principles electronic structure calculations. The FFT, which is the most time-consuming part, is about 10 times accelerated. As the result, the total computation time of a first principles calculation is reduced to 15 percent of that of the CPU.
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