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Different LCAO Band Structure Calculation Methods for Periodic Polymers and Molecular Crystals

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

Abstract

Applying an unitary transformation to block-diagonalize cyclic hypermatrices, ab initio SCF LCAO crystal orbital (CO) methods have been formulated for one- and three-dimensional periodic systems (polymers or molecular crystals) with arbitrary number of orbitals in the elementary cell. The corresponding expressions are given for both cases when either a closed-shell molecule, or an open-shell system forms the unit cell and the CO method is formulated also for different orbitals for different spins. Possible applications of the newly formulated “open-shell” ab initio SCF LCAO CO method to the TCNQ-TTF system are discussed.

Keywords

Unitary Transformation Elementary Cell Translational Symmetry Molecular Crystal Band Structure Calculation 
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. Ladik
    • 1
    • 2
  1. 1.Lehrstuhl für Theoretische ChemieTechnische Universität MünchenMünchenDeutschland
  2. 2.Department of Applied MathematicsUniversity of WaterlooWaterlooCanada

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