Getting density matrix, self energies etc.

[Aadhityan]

Is it possible to obtain the values of Hamiltonian, density matrix, self energies of scattering region of a device and the green's function value in log file or some other files?

[mlee]

You can see them in the log file or some analysis files. Try to run QuantumATK.

[Aadhityan]

How can I get(extract) the self energies of electrode from optimised output  file? Where it will be?

[mlee]

It prints out automatically at each step after density matrix report in the log file. After looping the SCF, you can see the convergence report.  Left electrode calculation is done firstly, then right electrode and central region are followed. 

[Aadhityan]

Thank you so much for your information...

Is it possible to extract the Hamiltonian and the overlapping matrix of the system?

Thanks...

[Daniele Stradi]

Hello,

you can access the Hamiltonian and Overlap matrices by using low-level entities, please refer to the following documentation page:

https://docs.quantumatk.com/tutorials/low_level_entities/low_level_entities.html

Best regards,
Daniele

[Aadhityan]

Thanks a lot...

Regards,
Aadhityan A.