GPU based acceleration of first principles calculation
Hidekazu Tomono, Masato Aoki, Toshiaki Iitaka, Kazuo Tsumuraya · Journal of Physics Conference Series · 2010
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.