Band structure built from oligomer calculations

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

    研究成果: ジャーナルへの寄稿学術誌査読

    21 被引用数 (Scopus)

    抄録

    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.

    本文言語英語
    論文番号074109
    ジャーナルJournal of Chemical Physics
    128
    7
    DOI
    出版ステータス出版済み - 2008

    !!!All Science Journal Classification (ASJC) codes

    • 物理学および天文学一般
    • 物理化学および理論化学

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