Band structures built by the elongation method

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

    Research output: Contribution to journalArticlepeer-review

    22 Citations (Scopus)


    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
    Issue number19
    Publication statusPublished - 2009

    All Science Journal Classification (ASJC) codes

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


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