QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Roc2019 on November 12, 2019, 04:16

Title: Optical transition matrix element
Post by: Roc2019 on November 12, 2019, 04:16

Dear Sir
Can ATK(2019.3) give the “Optical transition matrix element” of a 2D material?  Thanks.

Title: Re: Optical transition matrix element
Post by: Petr Khomyakov on November 12, 2019, 09:49

To the best of knowledge, the answer is no, also for 3D materials.

Title: Re: Optical transition matrix element
Post by: Tue Gunst 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.