Towards a special-purpose computer for Hartree–Fock computations |
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| Authors: | Tirath Ramdas Gregory Egan David Abramson Kim Baldridge |
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| Institution: | (1) Center for Telecommunications and Information Engineering, Monash University, Melbourne, Australia;(2) Centre for Distributed Systems and Software Engineering, Monash University, Melbourne, Australia;(3) Organic Chemistry Institute, University of Zurich, Zurich, Switzerland |
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| 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.
Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue. |
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| Keywords: | Hartree– Fock Ab initio Electron repulsion integrals Supercomputing Numerical analysis |
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