How changing high performance COMPUTING technology changes the way in which we do computational chemistry

Julio C. Facelli, Jeff Nichols

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Developments in Computational Quantum Chemistry have been driven by the developments in hardware and software technology. Quantum chemical applications use 30-40% of the computational resources available in National and Regional supercomputer centers, therefore, it is important to discuss in the SUPERCOMPUTING'92 forum how new technological developments in parallel and distributed computing, will affect the computational methodologies used in Quantum Chemistry. This panel will focus on "ab initio" types of quantum chemical calculations. "Traditional" quantum chemical applications have been built around external files containing the so called "two electron integrals". These integrals are computed once and then stored in auxiliary storage devices. Thereafter they are used multiple times during the calculations and well developed methods exist to make efficient use of hardware and software using this approach. In recent years CPU technology has advanced much faster than storage technology, therefore new methods ("direct" methods) in which the two electron integrals are calculated when needed, "on the fly", have been introduced. Of course this is a trade off of I/O for CPU; these same integrals may be needed and calculated many times. While these techniques are not yet as well developed as their predecessors, big advances have been made in recent years. The use of "traditional" vs "direct" techniques is very much dictated by the trade off governed by the cost, availability, and performance of different computer technologies, mainly CPU and auxiliary storage. This panel will discuss this trade off in view of recent computational advances such as parallel/distributed computing (hardware and software technology) and new storage technologies (for example new disk array technologies).

Original languageEnglish
Title of host publicationProceedings of the 1992 ACM/IEEE conference on Supercomputing, Supercomputing 1992
EditorsRobert Werner
PublisherAssociation for Computing Machinery
Pages382-383
Number of pages2
ISBN (Electronic)0818626305
StatePublished - Dec 1 1992
Externally publishedYes
Event1992 ACM/IEEE conference on Supercomputing, Supercomputing 1992 - Minneapolis, United States
Duration: Nov 16 1992Nov 20 1992

Publication series

NameProceedings of the International Conference on Supercomputing
VolumePart F129723

Conference

Conference1992 ACM/IEEE conference on Supercomputing, Supercomputing 1992
Country/TerritoryUnited States
CityMinneapolis
Period11/16/9211/20/92

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