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Numerical Problems in Calculating Electronic Structure of One-Dimensional Chains

  • J. Delhalle
Part of the Nato Advanced Study Institutes Series book series (volume 9)

Abstract

The purpose of this lecture is to provide simple applications on concepts presented in the introductory lectures1,2 on polymer calculations. It is also an attempt to point out some numerical problems occuring in one-dimensional periodic systems. The three following topics will be considered:
  1. i.

    The Calculation of the Density Matrix Elements

     
  2. ii.

    The Calculation of the First Derivative of the Energy Bands and the Band Indexing Problem.

     
  3. iii.

    The Calculation of the Density of Electronic States

     

Keywords

Electronic State Energy Band Numerical Problem Energy Band Structure Density Matrix Element 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1975

Authors and Affiliations

  • J. Delhalle
    • 1
  1. 1.Laboratoire de Chimie Théorique AppliquéeFacultés Universitaires de NamurNamurBelgium

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