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.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Dewey Decimal Classification:||540 Chemistry|
|Deposited On:||07 Jan 2009 13:10|
|Last Modified:||05 Apr 2016 12:46|
|Additional Information:||The original publication is available at www.springerlink.com|
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