Performance of a fully parallel dense real symmetric eigensolver in quantum chemistry applications

PDF Version Also Available for Download.

Description

The parallel performance of a dense, standard and generalized, real, symmetric eigensolver based on bisection for eigenvalues and repeated inverse iteration and reorthogonalization for eigenvectors is described. The performance of this solver, called PeIGS, is given for two test problems and for three ``real-world`` quantum chemistry applications: SCF-Hartree-Fock, density functional theory,and Moeller-Plesset theory. The distinguishing feature of the repeated inverse iteration and orthogonalization method used by PEIGS is that orthogonalization may be performed across multiple processors as dictated by the spectrum. For each problem we describe the spectrum and the clustering of the eigenvalues, the most important factor in determining ... continued below

Physical Description

9 p.

Creation Information

Fann, G.I.; Littlefield, R.J. & Elwood, D.M. April 1, 1995.

Context

This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this article can be viewed below.

Who

People and organizations associated with either the creation of this article or its content.

Sponsor

Publisher

  • Pacific Northwest Laboratory
    Publisher Info: Pacific Northwest Lab., Richland, WA (United States)
    Place of Publication: Richland, Washington

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this article. Follow the links below to find similar items on the Digital Library.

Description

The parallel performance of a dense, standard and generalized, real, symmetric eigensolver based on bisection for eigenvalues and repeated inverse iteration and reorthogonalization for eigenvectors is described. The performance of this solver, called PeIGS, is given for two test problems and for three ``real-world`` quantum chemistry applications: SCF-Hartree-Fock, density functional theory,and Moeller-Plesset theory. The distinguishing feature of the repeated inverse iteration and orthogonalization method used by PEIGS is that orthogonalization may be performed across multiple processors as dictated by the spectrum. For each problem we describe the spectrum and the clustering of the eigenvalues, the most important factor in determining the execution time. For a spectrum that is well spaced, there is essentially no orthogonalization time. Most of the time is consumed in the Householder reduction to tridiagonal form. For large clusters, almost all of the time is consumed in the Householder reduction and in orthogonalization. Performance results from the Intel Paragon, and Kendall Square Research KSR-2 are reported.

Physical Description

9 p.

Notes

OSTI as DE95011496

Source

  • SMS simulation multiconference: simulation as a critical technology, Phoenix, AZ (United States), 9-13 Apr 1995

Language

Item Type

Identifier

Unique identifying numbers for this article in the Digital Library or other systems.

  • Other: DE95011496
  • Report No.: PNL-SA--25658
  • Report No.: CONF-950439--11
  • Grant Number: AC06-76RL01830
  • Office of Scientific & Technical Information Report Number: 80385
  • Archival Resource Key: ark:/67531/metadc739167

Collections

This article is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

What responsibilities do I have when using this article?

When

Dates and time periods associated with this article.

Creation Date

  • April 1, 1995

Added to The UNT Digital Library

  • Oct. 19, 2015, 7:39 p.m.

Description Last Updated

  • April 7, 2016, 3 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 2

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Fann, G.I.; Littlefield, R.J. & Elwood, D.M. Performance of a fully parallel dense real symmetric eigensolver in quantum chemistry applications, article, April 1, 1995; Richland, Washington. (digital.library.unt.edu/ark:/67531/metadc739167/: accessed June 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.