Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems

Marcin Makowski, Jacek Korchowiec, Feng Long Gu, Yuriko Aoki

    研究成果: Contribution to journalArticle査読

    40 被引用数 (Scopus)

    抄録

    Current state of development of the elongation method originally proposed by Imamura is presented. Recent progress in methodology, including geometry optimization and employment of the fast multiple method, is highlighted. The accuracy and efficiency of the elongation method as compared to exact canonical Hartree-Fock and Kohn-Sham approaches are discussed. Potential applications are illustrated by wide range of calculations for model systems. The elongation calculations are demonstrated to be much more efficient compared to the conventional ones with high accuracy maintained. The elongation CPU time is shown by the model calculations as linear or sub-linear scaling for quasi-one-dimensional systems. Future work of development into post-Hartree-Fock methodologies are pointed out.

    本文言語英語
    ページ(範囲)1603-1619
    ページ数17
    ジャーナルJournal of Computational Chemistry
    27
    13
    DOI
    出版ステータス出版済み - 10 1 2006

    All Science Journal Classification (ASJC) codes

    • 化学 (全般)
    • 計算数学

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