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SCF Calculation in the NEGF calculation
Date: 2024/05/13 12:40
Name: Kieran   <>

Dear All,

Can I ask one question about the charge conductance calculation with the NEGF method in OpenMX?

As far as I understand, the NEGF method only needs to do the iterative calculation when computing the surface green function for the lead. Since OpenMX has already obtained the Kohn-Sham Hamiltonian and overlap matrice after the band structure calculation, it only needs to use them to construct the green function for lead and scattering region. It does not need to do any other iteration any longer.

On the other hand, I saw that 'scf.maxIter' flag in the example input file for the charge conductance calculation. I wonder what this flag is for? Is it for the surface green calculation or something else?

Would anyone please give me some explanation for scf calculation in the NEGF method? How to judge whether the SCF calculation converge or not?

Thank you in advance.

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