Band structures built by the elongation method

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

    研究成果: ジャーナルへの寄稿記事

    20 引用 (Scopus)

    抜粋

    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.

    元の言語英語
    記事番号194106
    ジャーナルJournal of Chemical Physics
    130
    発行部数19
    DOI
    出版物ステータス出版済み - 6 1 2009

      フィンガープリント

    All Science Journal Classification (ASJC) codes

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

    これを引用

    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