QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jin-Kyu Choi on August 26, 2013, 17:11

Title: How can I calculate total energy?
Post by: Jin-Kyu Choi on August 26, 2013, 17:11

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.