Elongation method for linear scaling

Feng Long Gu, Yuriko Aoki

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    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.

    Original languageEnglish
    Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
    Pages167-175
    Number of pages9
    DOIs
    Publication statusPublished - Dec 1 2012
    EventInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 - Rhodes, Greece
    Duration: Sep 29 2009Oct 4 2009

    Publication series

    NameAIP Conference Proceedings
    Volume1504
    ISSN (Print)0094-243X
    ISSN (Electronic)1551-7616

    Other

    OtherInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
    CountryGreece
    CityRhodes
    Period9/29/0910/4/09

    Fingerprint

    elongation
    scaling
    self consistent fields
    cut-off

    All Science Journal Classification (ASJC) codes

    • Ecology, Evolution, Behavior and Systematics
    • Ecology
    • Plant Science
    • Physics and Astronomy(all)
    • Nature and Landscape Conservation

    Cite this

    Gu, F. L., & Aoki, Y. (2012). Elongation method for linear scaling. In International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 (pp. 167-175). (AIP Conference Proceedings; Vol. 1504). https://doi.org/10.1063/1.4771712

    Elongation method for linear scaling. / Gu, Feng Long; Aoki, Yuriko.

    International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. p. 167-175 (AIP Conference Proceedings; Vol. 1504).

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Gu, FL & Aoki, Y 2012, Elongation method for linear scaling. in International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. AIP Conference Proceedings, vol. 1504, pp. 167-175, International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009, Rhodes, Greece, 9/29/09. https://doi.org/10.1063/1.4771712
    Gu FL, Aoki Y. Elongation method for linear scaling. In International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. p. 167-175. (AIP Conference Proceedings). https://doi.org/10.1063/1.4771712
    Gu, Feng Long ; Aoki, Yuriko. / Elongation method for linear scaling. International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. pp. 167-175 (AIP Conference Proceedings).
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