Band structure built from oligomer calculations

Anna Pomogaeva, Bernard Kirtman, Feng Long Gu, Yoriko Aoki

    Research output: Contribution to journalArticlepeer-review

    21 Citations (Scopus)


    A method to build accurate band structures of polymers from oligomer calculations has been developed. This method relies on systematic procedures for (i) assigning k values, (2) eliminating strongly localized molecular orbitals, and (iii) connecting bands across the entire Brillouin zone. Illustrative calculations are carried out at the HF/STO-3G level for trans-polyacetylene (PA), poly(para-phenylene) (PPP), and water chains. More stringent tests at several different levels are reported for polydiacetylene/polybutatriene.

    Original languageEnglish
    Article number074109
    JournalJournal of Chemical Physics
    Issue number7
    Publication statusPublished - 2008

    All Science Journal Classification (ASJC) codes

    • General Physics and Astronomy
    • Physical and Theoretical Chemistry


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