How to calculate the total energy of only electrodes in a two probe system

[Jin-Kyu Choi]

Dear all,

Recently I have posted to ask about calculation of total energy, but no one answered...

There is no way to calculate the total energy for only electrodes in a molecular junction (two probe system)??

The following is my previous question please refer to it.

Thank you very much.

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How can I calculate total energy?
« on: August 26, 2013, 17:11 »
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Dear all,

I would like to ask how to calculate total energy, in not simple case.

For example, I have a general molecular junction (two-probe system): electrode-molecule-electrode.
In order to get "binding energy" between the electrode and molecule, I want compare the total energy of "electrode-molecule-electrode", "only molecule", and "only electrode".

Could you give me some advise for how to calculate the total energy especially for "only molecule" and "only electrode"?
Please help me.

Thank you very much.

[kstokbro]

In the builder you can break up the 2-probe system into 3 bulk systems, (check left tool bar symbol with 3 boxes).
Now you can setup bulk calculations for each system.

[GJK]

In the builder you can break up the 2-probe system into 3 bulk systems, (check left tool bar symbol with 3 boxes).
Now you can setup bulk calculations for each system.

Dear all,

You said to split the device to molecule and electrodes to BULK and then estimate total energy.
But for a molecule should we optimize the structure in BULK configuration (or) MOLECULE configuration.I got this doubt because in ATK we can optimize the system using three configurations DEVICE,BULK and MOLECULE.The three may or may not lead to same results which depend on the system configuration and characteristics.

Thanks in advance.