A high-level approach to synthesis of high-performance codes for quantum chemistry

Gerald Baumgartner, David E. Bernholdt, Daniel Cociorva, Robert Harrison, So Hirata, Chi Chung Lam, Marcel Nooijen, Russell Pitzer, J. Ramanujam, P. Sadayappan

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

Abstract

This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system, that transforms a high-level specification of the computation into high-performance parallel code, tailored to the characteristics of the target architecture. An example from computational chemistry is used to illustrate how different code structures are generated under different assumptions of available memory on the target computer.

Original languageEnglish (US)
Title of host publicationProceedings of the IEEE/ACM SC 2002 Conference, SC 2002
PublisherAssociation for Computing Machinery
ISBN (Electronic)076951524X
DOIs
StatePublished - 2002
Externally publishedYes
Event2002 IEEE/ACM Conference on Supercomputing, SC 2002 - Baltimore, United States
Duration: Nov 16 2002Nov 22 2002

Publication series

NameProceedings of the International Conference on Supercomputing
Volume2002-November

Conference

Conference2002 IEEE/ACM Conference on Supercomputing, SC 2002
Country/TerritoryUnited States
CityBaltimore
Period11/16/0211/22/02

ASJC Scopus subject areas

  • Computer Science(all)

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