Building fast, reliable, and adaptive software for computational science

Alistair P. Rendell, Joseph Antony, Warren Armstrong, Pete Janes, Rui Yang

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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 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.

Original languageEnglish
Article number012015
Number of pages10
JournalJournal of Physics: Conference Series
Volume125
Issue number1
DOIs
Publication statusPublished - 2008
Externally publishedYes

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