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Published on: July 27, 2018
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the
Jaroslaw Kalinowski1, Frank Wennmohs1, Frank Neese1
1Molecular Theory and Spectroscopy, Max-Planck Institute for Chemical Energy Conversion , Muelheim an der Ruhr D-45470, Germany.
Abstract:
A resolution of identity based implementation of the Hartree-Fock method on graphical processing units (GPUs) is presented that is capable of handling basis functions with arbitrary angular momentum. For practical reasons, only functions up to (ff|f) angular momentum are presently calculated on the GPU, thus leaving the calculation of higher angular momenta integrals on the CPU of the hybrid CPU-GPU environment. Speedups of up to a factor of 30 are demonstrated relative to state-of-the-art serial and parallel CPU implementations. Benchmark calculations with over 3500 contracted basis functions (def2-SVP or def2-TZVP basis sets) are reported. The presented implementation supports all devices with OpenCL support and is capable of utilizing multiple GPU cards over either MPI or OpenCL itself.
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