Campus Units

Chemistry, Electrical and Computer Engineering, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2-2010

Journal or Book Title

Journal of Chemical Theory and Computation

Volume

6

Issue

3

First Page

696

Last Page

704

DOI

10.1021/ct9005079

Abstract

An implementation is presented of an uncontracted Rys quadrature algorithm for electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general GPU programming model, the challenges associated with implementing the Rys quadrature on these highly parallel emerging architectures, and a new approach to implementing the quadrature are outlined. The performance of the implementation is evaluated for single and double precision on two different types of GPU devices. The performance obtained is on par with the matrix−vector routine from the CUDA basic linear algebra subroutines (CUBLAS) library.

Comments

Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 6 (2010): 696, doi:10.1021/ct9005079. Copyright 2010 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

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