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Building fast, reliable, and adaptive software for computational science

Rendell, Alistair; Antony, Joseph; Armstrong, Warren; Janes, Pete; Yang, Rui

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Building fast, reliable, and adaptive software is a constant challenge for computational science, especially given recent developments in computer architecture. This paper outlines some of our efforts to address these three issues in the context of computational chemistry. First, a simple linear performance that can be used to model and predict the performance of Hartree-Fock calculations is discussed. Second, the use of interval arithmetic to assess the numerical reliability of the sort of...[Show more]

dc.contributor.authorRendell, Alistair
dc.contributor.authorAntony, Joseph
dc.contributor.authorArmstrong, Warren
dc.contributor.authorJanes, Pete
dc.contributor.authorYang, Rui
dc.date.accessioned2015-12-10T21:54:09Z
dc.identifier.issn1742-6596
dc.identifier.urihttp://hdl.handle.net/1885/38812
dc.description.abstractBuilding fast, reliable, and adaptive software is a constant challenge for computational science, especially given recent developments in computer architecture. This paper outlines some of our efforts to address these three issues in the context of computational chemistry. First, a simple linear performance that can be used to model and predict the performance of Hartree-Fock calculations is discussed. Second, the use of interval arithmetic to assess the numerical reliability of the sort of integrals used in electronic structure methods is presented. Third, use of dynamic code modification as part of a framework to support adaptive software is outlined.
dc.publisherInstitute of Physics Publishing
dc.sourceJournal of Physics: Conference Series
dc.titleBuilding fast, reliable, and adaptive software for computational science
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume125
dc.date.issued2008
local.identifier.absfor080309 - Software Engineering
local.identifier.ariespublicationU3594520xPUB167
local.type.statusPublished Version
local.contributor.affiliationRendell, Alistair, College of Engineering and Computer Science, ANU
local.contributor.affiliationAntony, Joseph, College of Engineering and Computer Science, ANU
local.contributor.affiliationArmstrong, Warren, College of Engineering and Computer Science, ANU
local.contributor.affiliationJanes, Pete, College of Engineering and Computer Science, ANU
local.contributor.affiliationYang, Rui, College of Engineering and Computer Science, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.startpage1
local.bibliographicCitation.lastpage10
local.identifier.doi10.1088/1742-6596/125/1/012015
dc.date.updated2015-12-09T07:24:12Z
local.identifier.scopusID2-s2.0-65549092271
local.identifier.thomsonID000260370700016
CollectionsANU Research Publications

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