论文信息 - Acceleration of orbital-free first principles calculation with graphics processing unit GPU

Acceleration of orbital-free first principles calculation with graphics processing unit GPU

Computational material design requires efficient algorithms and high-speed computers for calculating and predicting material properties. The orbital-free first principles calculation (OF-FPC) method, which is a tool for calculating and designing material properties, is an O(N) method and is suitable for large-scaled systems. The stagnation in the development of CPU devices with high mobility of electron carriers has driven the development of parallel computing and the production of CPU devices with finer spaced wiring. We, for the first time, propose another method to accelerate the computation using Graphics Processing Unit (GPU). The implementation of the Fast Fourier Transform (CUFFT) library that uses GPU, into our in-house OF-FPC code, reduces the computation time to half of that of the CPU.

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