Improving the performance of tensor matrix vector multiplication in cumulative reaction probability based quantum chemistry codes

Dinesh Kaushik, William Gropp, Michael Minkoff, Barry Smith

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Citations (Scopus)

Abstract

Cumulative reaction probability (CRP) calculations provide a viable computational approach to estimate reaction rate coefficients. However, in order to give meaningful results these calculations should be done in many dimensions (ten to fifteen). This makes CRP codes memory intensive. For this reason, these codes use iterative methods to solve the linear systems, where a good fraction of the execution time is spent on matrix-vector multiplication. In this paper, we discuss the tensor product form of applying the system operator on a vector. This approach shows much better performance and provides huge savings in memory as compared to the explicit sparse representation of the system matrix.

Original languageEnglish
Title of host publicationHigh Performance Computing - HiPC 2008 - 15th International Conference, Proceedings
PublisherSpringer Verlag
Pages120-130
Number of pages11
ISBN (Print)354089893X, 9783540898931
DOIs
Publication statusPublished - 1 Jan 2008
Event15th International Conference on High Performance Computing, HiPC 2008 - Bangalore, India
Duration: 17 Dec 200820 Dec 2008

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume5374 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Other

Other15th International Conference on High Performance Computing, HiPC 2008
CountryIndia
CityBangalore
Period17/12/0820/12/08

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ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

Cite this

Kaushik, D., Gropp, W., Minkoff, M., & Smith, B. (2008). Improving the performance of tensor matrix vector multiplication in cumulative reaction probability based quantum chemistry codes. In High Performance Computing - HiPC 2008 - 15th International Conference, Proceedings (pp. 120-130). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 5374 LNCS). Springer Verlag. https://doi.org/10.1007/978-3-540-89894-8_14