Issue No.06 - November/December (2008 vol.10)
Ivan S. Ufimtsev , University of Illinois at Urbana-Champaign
Todd J. Martínez , University of Illinois at Urbana-Champaign
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2008.148
Graphical processing units (GPUs) are rapidly outpacing conventional CPUs in computational performance. The authors provide a brief overview of electronic structure theory and detail their experiences implementing quantum chemistry methods on the GPU, demonstrating speedups of up to 93x for direct self-consistent field calculations on a variety of molecules. They analyze the performance of the algorithms in terms of floating-point operations and memory bandwidth. They also assess the adequacy of the single-precision accuracy for quantum chemistry applications.
Gaussian integrals, quantum chemistry, graphics processing unit, Coulomb repulsion, novel architectures
Ivan S. Ufimtsev, Todd J. Martínez, "Graphical Processing Units for Quantum Chemistry", Computing in Science & Engineering, vol.10, no. 6, pp. 26-34, November/December 2008, doi:10.1109/MCSE.2008.148