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Towards a special-purpose computer for Hartree-Fock computations


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.

Abstract

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.

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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4 citations in Web of Science®
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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:May 2008
Deposited On:07 Jan 2009 13:10
Last Modified:05 Apr 2016 12:46
Publisher:Springer
ISSN:1432-2234
Additional Information:The original publication is available at www.springerlink.com
Publisher DOI:10.1007/s00214-007-0306-6
Permanent URL: http://doi.org/10.5167/uzh-9191

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