New Multithreaded Hybrid CPU/GPU Approach to Hartree−Fock

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2012-09-01
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Asadchev, Andrey
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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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In this article, a new multithreaded Hartree–Fock CPU/GPU method is presented which utilizes automatically generated code and modern C++ techniques to achieve a significant improvement in memory usage and computer time. In particular, the newly implemented Rys Quadrature and Fock Matrix algorithms, implemented as a stand-alone C++ library, with C and Fortran bindings, provides up to 40% improvement over the traditional Fortran Rys Quadrature. The C++ GPU HF code provides approximately a factor of 17.5 improvement over the corresponding C++ CPU code.

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Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 8 (2012): 4166, doi:10.1021/ct300526w. Copyright 2012 American Chemical Society.

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Sun Jan 01 00:00:00 UTC 2012
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