GPU based acceleration of first principles calculation

  • Tomono H
  • Aoki M
  • Iitaka T
 et al. 
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Abstract

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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