Dielectric matrix and LDA+U

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Piekarz
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Dielectric matrix and LDA+U

#1 Post by Piekarz » Sat Jun 05, 2010 1:08 pm

Dear VASP Master and all users,

I did calculation of the frequency dependent dielectric
matrix (LOPTICS = .TRUE.) for the Mott insulator using the LDA+U.
In the electronic density of states, there is a wide energy gap ~2 eV,
so the elctronic ground state is well describe by LDA+U.
But, in the optical absorption calculated directly from the dielectric
function, there is no indication of the gap,
In fact, the absorption spectra are similar as in a metal (U=0).

I have a question how the interaction U (if any) is included
in the electronic ground state used to obtain the dielectric matrix.
I have used VASP 5.2.2

Thanks for any anwsers,
Przemek
Last edited by Piekarz on Sat Jun 05, 2010 1:08 pm, edited 1 time in total.
PPiekarz

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Re: Dielectric matrix and LDA+U

#2 Post by support_vasp » Wed Sep 11, 2024 2:20 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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