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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-9191

Ramdas, T; Egan, G; Abramson, D; Baldridge, K K (2008). Towards a special-purpose computer for Hartree-Fock computations. Theoretical Chemistry Accounts, 120(1-3):133-153.

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We propose the development of a special- purpose computer for the Hartree-Fock method, which generally suffers quartic time scaling. We conduct a qualitative assessment of the various computational components, with a focus on electron repulsion integrals (ERI), and consequently map various architectural traits to the various computational components. A quantitative analysis of one component is also presented. We go on to mull over the idea of mixed precision arithmetic. These analyses will aid the practical development of a specialized high performance multi-architecture computer.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Date:May 2008
Deposited On:07 Jan 2009 13:10
Last Modified:05 Jun 2014 13:09
Additional Information:The original publication is available at www.springerlink.com
Publisher DOI:10.1007/s00214-007-0306-6
Citations:Web of Science®. Times Cited: 4
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Scopus®. Citation Count: 5

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