Author Topic: Off-diagonal absorption tensor element are much stronger than diagonal ones  (Read 57 times)

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Offline Leonardo

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Dear Colleagues,

I'm trying to use QATK for the first time and I would like to calculate the absorption spectrum of the Si20H20 fullerene (see attached Si20H20_OPT.py).

The calculation runs without any problem, but to my big surprise the off-diagonal elements of the absorption tensor turn out to be about 4 times stronger than the diagonal ones.

This looks quite strange to me, but I have not found a way to diagonalize the tensor.

Any help or hint would be highly appreciated.
With many thanks in advance!

Leonardo