Elongation method with cutoff technique for linear SCF scaling

Jacek Korchowiec, Feng Long Gu, Akira Imamura, Bernard Kirtman, Yuriko Aoki

    Research output: Contribution to journalArticle

    48 Citations (Scopus)

    Abstract

    The elongation method uses the concept of locality and works in a regionally localized molecular orbital basis set. In this method the system is partitioned into several frozen fragments and an active one. If the coupling between a given frozen fragment and the active space is small enough, one can develop a cutoff scheme for effectively discarding the former in all further calculations. At the Hartree-Fock level many two-electron integrals are thereby eliminated, leading to a reduction in self-consistent field computation time. In test calculations on four polyglycine conformers, with an appropriate default threshold for coupling, the cutoff error is very small and/or comparable to that of a normal elongation calculation. On the other hand, the computation time for 20 residues is a factor of 5 less than that of a normal Hartree-Fock treatment and scales linearly (or even sublinearly) with the number of residues.

    Original languageEnglish
    Pages (from-to)785-794
    Number of pages10
    JournalInternational Journal of Quantum Chemistry
    Volume102
    Issue number5 SPEC. ISS.
    DOIs
    Publication statusPublished - Apr 20 2005

    Fingerprint

    elongation
    self consistent fields
    Elongation
    cut-off
    scaling
    fragments
    Molecular orbitals
    molecular orbitals
    thresholds
    Electrons
    electrons

    All Science Journal Classification (ASJC) codes

    • Atomic and Molecular Physics, and Optics
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

    Cite this

    Elongation method with cutoff technique for linear SCF scaling. / Korchowiec, Jacek; Gu, Feng Long; Imamura, Akira; Kirtman, Bernard; Aoki, Yuriko.

    In: International Journal of Quantum Chemistry, Vol. 102, No. 5 SPEC. ISS., 20.04.2005, p. 785-794.

    Research output: Contribution to journalArticle

    Korchowiec, J, Gu, FL, Imamura, A, Kirtman, B & Aoki, Y 2005, 'Elongation method with cutoff technique for linear SCF scaling', International Journal of Quantum Chemistry, vol. 102, no. 5 SPEC. ISS., pp. 785-794. https://doi.org/10.1002/qua.20448
    Korchowiec, Jacek ; Gu, Feng Long ; Imamura, Akira ; Kirtman, Bernard ; Aoki, Yuriko. / Elongation method with cutoff technique for linear SCF scaling. In: International Journal of Quantum Chemistry. 2005 ; Vol. 102, No. 5 SPEC. ISS. pp. 785-794.
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    AU - Aoki, Yuriko

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