GPU based acceleration of first principles calculation
School of Science and Technology, Meiji University, Kawasaki, Kanagawa 214-8571, Japan
Journal of Physics Conference Series (2010) Volume: 215, Pages: 012121
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.
March 16, 2011 by hgpu
