Towards a special-purpose computer for Hartree-Fock computations

被引：5

作者：

Ramdas, Tirath ^{[1
]}

Egan, Gregory ^{[1
]}

Abramson, David ^{[2
]}

Baldridge, Kim ^{[3
]}

机构：

[1] Monash Univ, Ctr Telecommun & Informat Engn, Melbourne, Vic 3004, Australia

[2] Monash Univ, Ctr Distributed Syst & Software Engn, Melbourne, Vic 3004, Australia

[3] Univ Zurich, Inst Organ Chem, Zurich, Switzerland

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2008年 / 120卷 / 1-3期

关键词：

Hartree-Fock; ab initio; electron repulsion integrals; supercomputing; numerical analysis;

D O I：

10.1007/s00214-007-0306-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：133 / 153

页数：21

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