Acceleration of computational quantum chemistry by heterogeneous computer architectures

Yuki Furukawa, Ryota Koga, Koji Yasuda
X-Ability Co., Ltd., Tokyo, Japan
International Conference on Modeling and Simulation Technology (JSST), 2011


   title={Acceleration of computational quantum chemistry by heterogeneous computer architectures},

   author={Furukawa, Y. and Koga, R. and Yasuda, K.},



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Computational quantum chemistry mehods such as the Hartree-Fock (HF), the density functional theory (DFT) or the fragment molecular orbital (FMO) require heavy computational resources. In this study they are accelerated by using graphics processing units (GPUs) and the vector instruction set (AVX) of latest CPU. PRISM algorithm to evaluate the electron repulsion integrals was vectorized to utilize AVX as much as possible. We found that this new program makes the Fock matrix formation in HF 2 to 3 times faster than ever before. The Coulomb and the exchange-correlation potentials in DFT were evalualted on GPU, result in about 4 times overall speedup. The programs developed were used to accrelerate FMO. We found that our new algorithm and GPU are very suitable for the calculation of the environmental electrostatic potential. The total computational time was reduced to about 1/3.
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