Quantum theory has been utilized in many roles, including interpreting chemical phenomena and predicting new molecular species with novel functions.For computational chemistry, the most widely used types of electronic structure calculation are Hatree-Fock (HF) and density functional theory (DFT). Typically, for these methods, Electron Repulsion Integral (ERI) calculations, together with basic linear algebraic operations dominate the computational time. We developed a series of mapping strategies to avoid global memory access latency and thread divergence. Our benchmark studies shows that GPU can speedup ERI calculation by 100 times over a traditional GPU. This speedup is achieved by optimizing the Fock formation scheme by atomic-operations in order to avoid data transfer, a well-known GPU architectural bottleneck.

Acceleration of ab initio quantum chemistry calculation on GPUs

246th National Meeting (2013)

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