Band structures built by the elongation method

Anna Pomogaeva, Michael Springborg, Bernard Kirtman, Feng Long Gu, Yuriko Aoki

    Research output: Contribution to journalArticle

    19 Citations (Scopus)

    Abstract

    A recently proposed approach for extracting band structures from finite-cluster calculations is improved so that (avoided) band crossings can be handled and the problems related to so-called doublings and holes are reduced. In particular, we demonstrate how the method can be combined with the elongation method for the finite-system calculations and apply it to extracting band structures for polymers from oligomer calculations. As illustrations of the approach we discuss a chain of water molecules, polyacetylene, polyethylene, and a BN nanotube without and with an impurity.

    Original languageEnglish
    Article number194106
    JournalJournal of Chemical Physics
    Volume130
    Issue number19
    DOIs
    Publication statusPublished - Jun 1 2009

    Fingerprint

    Band structure
    elongation
    Elongation
    Polyacetylenes
    polyacetylene
    Polyethylene
    oligomers
    Oligomers
    Nanotubes
    polyethylenes
    nanotubes
    Polymers
    Impurities
    impurities
    Molecules
    Water
    polymers
    water
    molecules

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Cite this

    Pomogaeva, A., Springborg, M., Kirtman, B., Gu, F. L., & Aoki, Y. (2009). Band structures built by the elongation method. Journal of Chemical Physics, 130(19), [194106]. https://doi.org/10.1063/1.3131262

    Band structures built by the elongation method. / Pomogaeva, Anna; Springborg, Michael; Kirtman, Bernard; Gu, Feng Long; Aoki, Yuriko.

    In: Journal of Chemical Physics, Vol. 130, No. 19, 194106, 01.06.2009.

    Research output: Contribution to journalArticle

    Pomogaeva, A, Springborg, M, Kirtman, B, Gu, FL & Aoki, Y 2009, 'Band structures built by the elongation method', Journal of Chemical Physics, vol. 130, no. 19, 194106. https://doi.org/10.1063/1.3131262
    Pomogaeva A, Springborg M, Kirtman B, Gu FL, Aoki Y. Band structures built by the elongation method. Journal of Chemical Physics. 2009 Jun 1;130(19). 194106. https://doi.org/10.1063/1.3131262
    Pomogaeva, Anna ; Springborg, Michael ; Kirtman, Bernard ; Gu, Feng Long ; Aoki, Yuriko. / Band structures built by the elongation method. In: Journal of Chemical Physics. 2009 ; Vol. 130, No. 19.
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