Band structure of polymer extracted from oligomer calculations

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

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    A method to build band structure of polymers from oligomer calculations has been developed. The correspondence between calculated energies of finite molecular chain and wave vector is obtained by projecting molecular orbitals (MOs) on the model Bloch functions. On the example of polydiacetylene, the reliability of the method for different computational methods (Hartree-Fock (HF), Density Functional Theory (DFT) with different basis sets) is shown.

    Original languageEnglish
    Title of host publicationComputation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
    Pages118-121
    Number of pages4
    Edition2
    DOIs
    Publication statusPublished - Dec 1 2007
    EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
    Duration: Sep 25 2007Sep 30 2007

    Publication series

    NameAIP Conference Proceedings
    Number2
    Volume963
    ISSN (Print)0094-243X
    ISSN (Electronic)1551-7616

    Other

    OtherInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
    CountryGreece
    CityCorfu
    Period9/25/079/30/07

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    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)

    Cite this

    Pomogaeva, A., Gu, F. L., Kirtman, B., & Aoki, Y. (2007). Band structure of polymer extracted from oligomer calculations. In Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) (2 ed., pp. 118-121). (AIP Conference Proceedings; Vol. 963, No. 2). https://doi.org/10.1063/1.2835959