[QE-users] Can QE calculate the exchange energy and correlation energy separately?

[Paolo Giannozzi]

In order to separate exchange and correlation energies, one has to modify
the code, because the two contributions are separately computed but
immediately summed,

Paolo

On Sat, Nov 24, 2018 at 1:05 PM Gui Wei <201707021019 at cqu.edu.cn> wrote:

> Hi
> Recently, I found out in an article that the author calculated the Pauli
> repulsion between graphene and Ni(111),the calculations were carried out
> with the VASP software package.And I know exchange energy is associated
> with the Pauli exclusion principle,so can I think that the value of Pauli
> exclusion is equal to the exchange energy's?If my point of view is correct,
> how could I calculate it with QE6.3?
>
> https://pubs.acs.org/doi/10.1021/jp210667f
>
>
> Wei gui
> School of Mechanical Engineering，Chongqing University, China
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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