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Modern quantum mechanical techniques and computations on the electronic structure of polymers

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Book cover High-Performance Computing and Networking (HPCN-Europe 1994)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 796))

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Abstract

Some aspects of ab initio computations on the electronic structure of polymers are discussed. The periodic model of the polymer chain is introduced, together with the principles of LCAO band structure calculations of polymers. Emphasis is given to the computational difficulties encountered, to particular aspects of the implementation of the Namur PLH program, and to the calculation of the longitudinal polarizability of polymers. Finally, attention is drawn to some possible practical applications of the computational modelling of polymers.

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References

  1. J. Ladik, Acta Phys. Hung., 18, 173 (1965)

    Google Scholar 

  2. J. Ladik, Acta Phys. Hung., 18, 185 (1965)

    Google Scholar 

  3. J.M. André, L. Gouverneur and G. Leroy, Int. J. Quantum Chem., 1, 427 (1967)

    Google Scholar 

  4. J.M. André, L. Gouverneur and G. Leroy, Int. J. Quantum Chem., 1, 451 (1967)

    Google Scholar 

  5. G. Del Re, J. Ladik and G. Biczo, Phys. Rev., 155, 997 (1967)

    Google Scholar 

  6. J.M. André, J. Chem. Phys., 50, 1536 (1969)

    Google Scholar 

  7. S. Suhai and J. Ladik, Solid State Commun., 22, 227 (1977)

    Google Scholar 

  8. A. Karpfen, Int. J. Quantum Chem., 19, 1297 (1981)

    Google Scholar 

  9. M. Kertesz, Acta Phys. Acad. Sci. Hung., 41, 127 (1976)

    Google Scholar 

  10. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Treatment of Crystalline Systems, SpringerVerlag, Berlin (1988)

    Google Scholar 

  11. J.M. André, D.H. Mosley, B. Champagne, J. Delhalle, J.G. Fripiat, J.L. Brédas, D.J. Vanderveken and D.P. Vercauteren, in: Methods and Techniques in Computational Chemistry: METECC-94, Volume B: Medium Size Systems, E. Clementi (ed.),p 423, STEF, Cagliari (1993)

    Google Scholar 

  12. J.M. André, Int. J. Quantum Chem., S24, 65 (1990)

    Google Scholar 

  13. J.M. André and G. Leroy, Chem. Phys. Lett., 5, 71 (1970)

    Google Scholar 

  14. B. Champagne, J.G. Fripiat and J.M. André, Physicalia Mag., 14, 123 (1992)

    Google Scholar 

  15. S.F. Boys, Proc. Roy. Soc, A200, 542 (1950)

    Google Scholar 

  16. C. Barbier, J. Delhalle and J.M. André, in: Nonlinear Optical Properties of Polymers, A.J. Heeger, J. Orenstein and D.R. Ulrich (Eds.),p.239, Materials Research Society, Pittsburgh (1988)

    Google Scholar 

  17. C. Barbier, J. Delhalle and J.M. André, J. Mol. Struct. (Theochem), 188, 299 (1989)

    Google Scholar 

  18. J.M. André, B. Champagne, in: Organic Molecules for Nonlinear Optics and Photonics, J. Messier, F. Kazjar, and P. Prasad (eds.), Kluwer Academic Publishers (1991), pp. 1

    Google Scholar 

  19. B. Champagne and J.M. André, Int. J. Quantum Chem., 42, 1009 (1992)

    Google Scholar 

  20. B. Champagne, D.H. Mosley, J.G. Fripiat and J.M. André, SPIE Vol.1775, Nonlinear Optical Properties of Organic Materials V, 236 (1992)

    Google Scholar 

  21. B. Champagne, D.H. Mosley, J.G. Fripiat and J.M. André, Int. J. Quantum Chem., 46, 1 (1993)

    Google Scholar 

  22. B. Champagne, D.H. Mosley and J.M. André, Int. J. Quantum Chem., S27, 667 (1993)

    Google Scholar 

  23. J.M. André, J. Delhalle and J.L. Brédas, Quantum Chemistry Aided Design of Organic Polymers, World Scientific (1991)

    Google Scholar 

  24. J.M. André and J. Delhalle, Quantum chemistry aided molecular engineering of polymeric materials for optoelectronics, Chem. Rev., 91, 843 (1991)

    Google Scholar 

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Authors and Affiliations

  1. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, 61 rue de Bruxelles, B-5000, Namur, Belgium

    J. M. André, B. Champagne, J. Delhalle, J. G. Fripiat & D. H. Mosley

Authors
  1. J. M. André
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  2. B. Champagne
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  3. J. Delhalle
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  4. J. G. Fripiat
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  5. D. H. Mosley
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Wolfgang Gentzsch Uwe Harms

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© 1994 Springer-Verlag Berlin Heidelberg

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André, J.M., Champagne, B., Delhalle, J., Fripiat, J.G., Mosley, D.H. (1994). Modern quantum mechanical techniques and computations on the electronic structure of polymers. In: Gentzsch, W., Harms, U. (eds) High-Performance Computing and Networking. HPCN-Europe 1994. Lecture Notes in Computer Science, vol 796. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0020370

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  • DOI: https://doi.org/10.1007/BFb0020370

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-57980-9

  • Online ISBN: 978-3-540-48406-6

  • eBook Packages: Springer Book Archive

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