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How to compute the retarded green function with the non-orthogonal-basis Hamiltonian
Date: 2025/03/11 09:42
Name: Kieran   <masrfa@googlemail.com>

Dear Sir/Madam,

I want to implement my own code and to compute the charge conductivity with the Kubo-Greenwood function method.

Would anyone please give me some hints/suggestions on how to compute both of the velocity and retarded green function with the output Hamiltonian and overlap matrice? I mean the atomic basis is not orthogonal. How to compute the velocity and retarded green function with the non-orthogonal basis?

Thank you in advanced.

Kieran
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Re: How to compute the retarded green function with the non-orthogonal-basis Hamiltonian ( No.1 )
Date: 2025/03/11 22:13
Name: T. Ozaki

Hi,

There are a couple of ways to implement the Kubo-Greenwood formula with non-orthogonal basis functions.
Some methods used in OpenMX can be found at
https://www.openmx-square.org/tech_notes/Opt_MatElements.pdf
https://doi.org/10.1103/PhysRevB.102.075143
https://www.openmx-square.org/tech_notes/Dielectric_Function_YTL.pdf

Regards,

TO
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