Automated operation minimization of tensor contraction expressions in electronic structure calculations

Albert Hartono, Alexander Sibiryakov, Marcel Nooijen, Gerald Baumgartner, David E. Bernholdt, So Hirata, Chi Chung Lam, Russell M. Pitzer, J. Ramanujam, P. Sadayappan

Research output: Contribution to journalConference article

Abstract

Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the Coupled Cluster method. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions, but the optimization problem is NP-hard. Operation minimization is an important optimization step for the Tensor Contraction Engine, a tool being developed for the automatic transformation of high-level tensor contraction expressions into efficient programs. In this paper, we develop an effective heuristic approach to the operation minimization problem, and demonstrate its effectiveness on tensor contraction expressions for coupled cluster equations.

Original languageEnglish (US)
Pages (from-to)155-164
Number of pages10
JournalLecture Notes in Computer Science
Volume3514
Issue numberI
DOIs
StatePublished - Jan 1 2005
Event5th International Conference on Computational Science - ICCS 2005 - Atlanta, GA, United States
Duration: May 22 2005May 25 2005

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

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  • Cite this

    Hartono, A., Sibiryakov, A., Nooijen, M., Baumgartner, G., Bernholdt, D. E., Hirata, S., Lam, C. C., Pitzer, R. M., Ramanujam, J., & Sadayappan, P. (2005). Automated operation minimization of tensor contraction expressions in electronic structure calculations. Lecture Notes in Computer Science, 3514(I), 155-164. https://doi.org/10.1007/11428831_20