Author Topic: Getting density matrix, self energies etc.  (Read 226 times)

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Offline Aadhityan

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Getting density matrix, self energies etc.
« on: June 17, 2020, 10:41 »
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?

Offline mlee

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Re: Getting density matrix, self energies etc.
« Reply #1 on: June 19, 2020, 09:11 »
You can see them in the log file or some analysis files. Try to run QuantumATK.

Offline Aadhityan

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Re: Getting density matrix, self energies etc.
« Reply #2 on: June 23, 2020, 16:07 »
How can I get(extract) the self energies of electrode from optimised output  file? Where it will be?

Offline mlee

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Re: Getting density matrix, self energies etc.
« Reply #3 on: June 25, 2020, 10:42 »
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. 

Offline Aadhityan

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Re: Getting density matrix, self energies etc.
« Reply #4 on: July 3, 2020, 15:58 »
Thank you so much for your information...

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

Thanks...

Offline Daniele Stradi

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Re: Getting density matrix, self energies etc.
« Reply #5 on: July 6, 2020, 08:31 »
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

Offline Aadhityan

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Re: Getting density matrix, self energies etc.
« Reply #6 on: July 10, 2020, 17:23 »
Thanks a lot...

Regards,
Aadhityan A.