Band structure of polymer extracted from oligomer calculations

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

doi:10.1063/1.2835959

Band structure of polymer extracted from oligomer calculations

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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

1 Citation (Scopus)

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 language	English
Title of host publication	Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
Pages	118-121
Number of pages	4
Edition	2
DOIs	https://doi.org/10.1063/1.2835959
Publication status	Published - Dec 1 2007
Event	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece Duration: Sep 25 2007 → Sep 30 2007

Publication series

Name	AIP Conference Proceedings
Number	2
Volume	963
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Other

Other	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Country/Territory	Greece
City	Corfu
Period	9/25/07 → 9/30/07

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

Access to Document

10.1063/1.2835959

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

Band structure of polymer extracted from oligomer calculations. / Pomogaeva, Anna; Gu, Feng Long; Kirtman, Bernard; Aoki, Yuriko.

Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). 2. ed. 2007. p. 118-121 (AIP Conference Proceedings; Vol. 963, No. 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Pomogaeva, A, Gu, FL, 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 edn, AIP Conference Proceedings, no. 2, vol. 963, pp. 118-121, International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007, Corfu, Greece, 9/25/07. https://doi.org/10.1063/1.2835959

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Band structure of polymer extracted from oligomer calculations

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