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

    All Science Journal Classification (ASJC) codes

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

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