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