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.

Comments

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

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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