Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models

Gerald Baumgartner, Alexander Auer, David E. Bernholdt, Alina Bibireata, Venkatesh Choppella, Daniel Cociorva, Xiaoyang Gao, Robert J. Harrison, So Hirata, Sriram Krishnamoorthy, Sandhya Krishnan, Chi Chung Lam, Qingda Lu, Marcel Nooijen, Russell M. Pitzer, J. Ramanujam, P. Sadayappan, Alexander Sibiryakov

Research output: Contribution to journalArticlepeer-review


This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel code tailored to the characteristics of the target architecture. Several components of the synthesis system are described, focusing on performance optimization issues that they address.

Original languageEnglish (US)
Pages (from-to)276-291
Number of pages16
JournalProceedings of the IEEE
Issue number2
StatePublished - Feb 2005
Externally publishedYes


  • Communication minimization
  • Compiler optimizations
  • Data locality optimization
  • Domain-specific languages
  • High-level programming languages
  • Memory-constrained optimization
  • Tensor contraction expressions

ASJC Scopus subject areas

  • General Computer Science
  • Electrical and Electronic Engineering


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