title: New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock.
abstract: 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.
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Andrey
authors.initials: A
authors.lastname: Asadchev
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon