[QE-developers] Static density response and xc kernels

[Jacob Williams]

Dear all,

I am working on implementing the LOSC correction for DFT (see, e.g., arXiv:2202.01870) in QE 7.0, and am in need of calculating the zero-frequency density-density response [chi(r,r’, omega=0) = drho(r)/dv(r’)] (or its plane-wave representation), as well as the exchange-correlation kernel [d^2E_xc / drho(r) drho(r’)]. Note that I’ve suppressed spin indices.

Is this possible to do with existing routines? I know the capability must exist, because more powerful versions (the full frequency-dependent response) are used by TurboEELS and co, but I haven’t been successful in finding how to compute the static quantities in the code. I thought the response function might be obtainable from the Kohn-Sham responses dpsi obtained from LR_Modules/response_kernels.f90, but I’m not sure how to connect that to the full response function.

Thank you in advance for your time and your help!

Sincerely yours,

Jacob Williams
PhD candidate, Weitao Yang group
Duke University Department of Chemistry
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