Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
9-2012
Journal or Book Title
Journal of Chemical Theory and Computation
Volume
8
Issue
11
First Page
4166
Last Page
4176
DOI
10.1021/ct300526w
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.
Copyright Owner
American Chemical Society
Copyright Date
2012
Language
en
File Format
application/pdf
Recommended Citation
Asadchev, Andrey and Gordon, Mark S., "New Multithreaded Hybrid CPU/GPU Approach to Hartree−Fock" (2012). Chemistry Publications. 611.
https://lib.dr.iastate.edu/chem_pubs/611
Comments
Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 8 (2012): 4166, doi:10.1021/ct300526w. Copyright 2012 American Chemical Society.