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View Code? Open in Web Editor NEWElectro-Chemical Optimizer
License: GNU General Public License v3.0
Electro-Chemical Optimizer
License: GNU General Public License v3.0
As shown in the picture, E_gcdft = E_dft + nelect_net*(fermi_shift+work_function)
but work_function = -e_fermi - fermi_shift, so combine these two equations we can find E_gcdft is unrelated to the fermi_shift. Is that right?
To be honest, I feel confused about the method to calculate the E_gcdft even though I read the paper "First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure". Could you please tell me which paper or tutorial I shoud read?
Thanks
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