Inverse dielectric function vs. q

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hong_tang1
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Inverse dielectric function vs. q

#1 Post by hong_tang1 » Thu Aug 22, 2024 1:52 am

Dear VASP maters,

Please help me with a question.
I know G0W0 can provide the dielectric function (inverse) as a function of wavevector q.
Can we do this just with a DFT semilocal functional (for example PBE or SCAN), without GW method?
If so, please let me know how to do it.

Appreciate your help very much!

Best,
Hong

ferenc_karsai
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Re: Inverse dielectric function vs. q

#2 Post by ferenc_karsai » Mon Aug 26, 2024 7:16 am

Please try the following INCAR tags:
ALGO = CHI
LSPECTRAL = .FALSE.

Please also find a description of the process here:
wiki/index.php/GW_and_dielectric_matrix ... c_function


ferenc_karsai
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Re: Inverse dielectric function vs. q

#3 Post by ferenc_karsai » Mon Aug 26, 2024 10:34 am

The method I have mentioned still involves an RPA calculation.

A colleague pointed out that ff you want to have a cheaper method to calculate epsilon^-1 vs q than please have a look at this paper:
J. Phys. Chem. Lett. 9, 2338-2345 (2018) .


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