Elongation method: Towards linear scaling for electronic structure of random polymers and other quasilinear materials

Feng Long Gu, Bernard Kirtman, Yuriko Aoki

    Research output: Chapter in Book/Report/Conference proceedingChapter

    3 Citations (Scopus)

    Abstract

    We present the linear scaling elongation method for Hartree-Fock and Kohn-Sham electronic structure calculations of either periodic or aperiodic quasi-one-dimensional systems. Linear scaling is achieved through two key computational features: (1) regional localization of molecular orbitals; and (2) a two-electron integral cutoff technique combined with quantum fast multipole evaluation of non-negligible long-range integrals. The accuracy and timing of the method is demonstrated for several systems of interest such as polyglycine and BN nanotubes. Future developments of both a technical and methodological nature are noted including the extension to higher dimensionality as well as higher level wave function treatments.

    Original languageEnglish
    Title of host publicationChallenges and Advances in Computational Chemistry and Physics
    PublisherSpringer
    Pages175-198
    Number of pages24
    DOIs
    Publication statusPublished - Jan 1 2011

    Publication series

    NameChallenges and Advances in Computational Chemistry and Physics
    Volume13
    ISSN (Print)2542-4491
    ISSN (Electronic)2542-4483

    All Science Journal Classification (ASJC) codes

    • Computer Science Applications
    • Chemistry (miscellaneous)
    • Physics and Astronomy (miscellaneous)

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  • Cite this

    Gu, F. L., Kirtman, B., & Aoki, Y. (2011). Elongation method: Towards linear scaling for electronic structure of random polymers and other quasilinear materials. In Challenges and Advances in Computational Chemistry and Physics (pp. 175-198). (Challenges and Advances in Computational Chemistry and Physics; Vol. 13). Springer. https://doi.org/10.1007/978-90-481-2853-2_9