Elongation method for linear scaling

Feng Long Gu, Yuriko Aoki

    研究成果: Chapter in Book/Report/Conference proceedingConference contribution

    抄録

    In this work, we present a review of the elongation method, focusing on the linear-scaling implementation, which speeds up Hartree-Fock (HF) self-consistent field (SCF) calculations. The two important aspects of the elongation method for linear scaling are described. One is the so-called cutoff technique, which avoids the bottleneck of the conventional HF scheme, i.e., the number of 2e-integrals and the dimension of diagonalization. The other one is the QFMM method to finally achieve the linear scaling. Some test calculations show its good linear scaling for the elongation method.

    本文言語英語
    ホスト出版物のタイトルInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
    ページ167-175
    ページ数9
    DOI
    出版ステータス出版済み - 2012
    イベントInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 - Rhodes, ギリシャ
    継続期間: 9 29 200910 4 2009

    出版物シリーズ

    名前AIP Conference Proceedings
    1504
    ISSN(印刷版)0094-243X
    ISSN(電子版)1551-7616

    その他

    その他International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
    Countryギリシャ
    CityRhodes
    Period9/29/0910/4/09

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)

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