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Calculate irrep matrices from character tables #28

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thchr opened this issue May 11, 2021 · 0 comments
Open

Calculate irrep matrices from character tables #28

thchr opened this issue May 11, 2021 · 0 comments
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enhancement New feature or request

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@thchr
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thchr commented May 11, 2021

An alternative to relying on the irrep matrices from ISOTROPY would be to calculate irrep matrices ourselves from tabulated character tables.

The ingredients necessary to do that are:

  • Machine tabulated character tables for all relevant little group irreps. In principle, this should be available among ISOTROPY's datasets. An alternative is to use IrRep's tables which seem to have been derived from Bilbao. There are some issues1 with that though.

  • Implement a method to take a character table and return associated irrep matrices. An algorithm for that is described in Cornwell's Group Theory and Electronic Energy Bands in Solids Chapter 3, §5.3, by using projection operators:

    p. 1 p. 2 p. 3
    20210511_115724 20210511_115756 20210511_115813

1 Unfortunately, IrRep is GNU-v3 licensed and it also seems like they do not actually include all the relevant k-points (e.g., no lines/planes).

@thchr thchr added the enhancement New feature or request label May 11, 2021
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