Journal or Book Title
Journal of Chemical Theory and Computation
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.
American Chemical Society
Asadchev, Andrey and Gordon, Mark S., "New Multithreaded Hybrid CPU/GPU Approach to Hartree−Fock" (2012). Chemistry Publications. 611.