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

Paolo Giannozzi p.giannozzi at gmail.com
Thu Jan 17 21:59:02 CET 2019


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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