<technical report>
Processor Architecture for Molecular Orbital Calculation

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Abstract 筆者らは,非経験的分子軌道計算を高速に処理することを目的とする,二電子積分計算専用プロセッサの開発を行っている.二電子積分計算のアルゴリズムとして採用する小原のアルゴリズムの特徴を活かすことで高速処理が可能となる.本稿では,二電子積分計算専用プロセッサ・アーキテクチャの概要と全体構成について述べ,そのうち漸化計算エンジンの構成法の検討と性能の評価を行う.
We are developing a cu...stom processor for ab initio Molecular Orbital Calculation to reduce the calculation time. Using characterization of two-electron integrals in the “Obara method,” it is possible to reduce the calculation time. This paper describes an outline of processor architecture for Molecular Orbital Calculation. We propose and evaluate organizing method for Recursive Function Engine which a part of custom processor.show more

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Created Date 2009.04.22
Modified Date 2017.01.25

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