Author Topic: Optical transition matrix element  (Read 369 times)

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Offline Roc2019

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Optical transition matrix element
« on: November 12, 2019, 04:16 »
Dear Sir
Can ATK(2019.3) give the “Optical transition matrix element” of a 2D material?  Thanks.


Offline Petr Khomyakov

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Re: Optical transition matrix element
« Reply #1 on: November 12, 2019, 09:49 »
To the best of knowledge, the answer is no, also for 3D materials.

Offline Tue Gunst

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Re: Optical transition matrix element
« Reply #2 on: January 13, 2020, 15:42 »
QuantumATK can calculate the optical transition elements (elements of the momentum operator) and several optical properties derived from those.
Currently the matrix elements are not directly exposed but the analysis objects using them are, which might be what you need.
See for instance OpticalSpectrum for Bulk configurations:
https://docs.quantumatk.com/manual/Types/OpticalSpectrum/OpticalSpectrum.html#opticalspectrum-c
Or the PhotoCurrent object for devices.