Elongation method for linear scaling SCF calculations of polymers

Jacek Korchowiec, Feng Long Gu, Yuriko Aoki

    Research output: Contribution to journalArticle

    10 Citations (Scopus)

    Abstract

    The elongation method utilizes the locality or nearsightedness approximation in the electronic structure calculations. In analogy to polymerization/copolymerization mechanism, the elongation method extends the polymer chain by stepwise adding a monomer unit to a starting oligomer. In the same time it preserves as much chemical information as possible by freezing the shape of selected localized molecular orbitals (LMOs). As a consequence the dimension of variational space is effectively reduced and is almost constant along the whole elongation process. Besides diminishing the variational space, LMO basis can also reduce the physical dimension of the Fock matrix in a so called cutoff procedure. In such a way, the computation of large number of two-electron integrals is avoided in the SCF process. In this paper we describe the elongation method implemented with the cutoff technique at the Hartree-Fock level of theory. As an illustrative example, we have chosen C5 conformer of polyglycine to demonstrate that the elongation method is a powerful tool in electronic structure calculations.

    Original languageEnglish
    Pages (from-to)189-200
    Number of pages12
    JournalJournal of Computational Methods in Sciences and Engineering
    Volume6
    Issue number1-4
    Publication statusPublished - Jan 1 2006

    Fingerprint

    Elongation
    Polymers
    Scaling
    Electronic Structure
    Molecular orbitals
    Electronic structure
    Diminishing
    Freezing
    Polymerization
    Oligomers
    Locality
    Copolymerization
    Analogy
    Monomers
    Electron
    Unit
    Electrons
    Approximation
    Demonstrate

    All Science Journal Classification (ASJC) codes

    • Engineering(all)
    • Computer Science Applications
    • Computational Mathematics

    Cite this

    Elongation method for linear scaling SCF calculations of polymers. / Korchowiec, Jacek; Gu, Feng Long; Aoki, Yuriko.

    In: Journal of Computational Methods in Sciences and Engineering, Vol. 6, No. 1-4, 01.01.2006, p. 189-200.

    Research output: Contribution to journalArticle

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