GROUP THEORY SYMBOL

GTTbMatrixElement3C

GTTbMatrixElement3C[rep1, rep2,m1, m2, var, ql,kvec] gives the part of a matrix element from a peticular shell
GTTbMatrixElement3C

DetailsDetails

  • The following option can be used:
  • GOVerboseFalse
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chpter 9.4.2
  • See also: R.F. Egorov, B.I. Reser, and V.P. Shirkovskii, Consistent treatment of Symmetry in the Tight Binding Approximation, phys.stat.sol. 26, 391 (1968)

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Representation matrices are store in lists for this example

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Representation matrices of generators the group 11 for representation Γ15 (p-Orbitals im Oh)

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Relations between the three-center integrals

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Transformation to the shell vector and the corresponding representation matrices.

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For a detailed discussion see the book chapter 9.4.2 but also the paper of Egorov.

Options  (1)Options  (1)

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