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Generation of Kernels for Calculating Electron Repulsion Integrals of High Angular Momentum Functions on GPUs – Preliminary Results

Alexey V. Titov, Volodymyr V. Kindratenko, Ivan S. Ufimtsev, Todd J. Martinez
National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, IL, USA
In Proc. Symposium on Application Accelerators in High-Performance Computing, 2010, SAAHPC’10

@article{titovgeneration,

   title={Generation of Kernels for Calculating Electron Repulsion Integrals of High Angular Momentum Functions on GPUs–Preliminary Results},

   author={Titov, A. and Kindratenko, V. and Ufimtsev, I. and Martinez, T.},

   year={2010}

}

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Evaluation of electron repulsion integrals (ERIs) takes considerable time in modern quantum chemistry applications and also presents a certain difficulty to be efficiently computed on GPUs. Here, we describe a novel methodology for generating high-arithmetic-density kernels for ERI evaluation of d and higher angular momentum functions, as well as highlight challenges associated with the efficient use of GPUs for ERIs. Employing this approach allows to perform the ERI evaluations substantially faster than just using traditional CPU codes.
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