*De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> en nombre de
Luis Ogando <lcoda...@gmail.com <mailto:lcoda...@gmail.com>>
*Enviado:* lunes, 21 de noviembre de 2016 11:00:23 a. m.
*Para:* A Mailing list for
Cl U2
>
> Pablo
> --
> *De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Luis
> Ogando <lcoda...@gmail.com>
> *Enviado:* lunes, 21 de noviembre de 2016 11:00:23 a. m.
> *Para:* A Mailing list for WIEN2k users
> *As
Dear Prof. Tran,
I would like to read more about this subject, but, unfortunately, your
link gave me a message like : " Wikipedia does not have an article with
this exact name. "
Please*,* could you suggest another non-specialist reference like
wikipedia ?
Thank you,
Luis
Hi,
DFT+U is a cheap but rather rough approximation of HF.
Beside this, there is also the difference that in DFT+U, the Coulomb
operator is attenuated in order to account for the screening due to
correlation. In HF, no correlation is included.
In hybrids, the screening is included by using only
de 2016 11:05:08 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Hartree-Fock and the Hubbard Model
Este remitente no superó nuestras comprobaciones de detección de fraude y e
s posible que no sea quien parece ser. Obtenga información acerca de la sup
lantación de identidad.
Co
De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de
t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
Enviado: martes, 25 de octubre de 2016 02:25:25 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Hartree-Fock and the Hubbard Model
Hi,
all these methods are some
oun...@zeus.theochem.tuwien.ac.at> en nombre de
t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
Enviado: martes, 25 de octubre de 2016 02:25:25 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Hartree-Fock and the Hubbard Model
Hi,
all these methods are somehow based on the Hartree
Hi,
all these methods are somehow based on the Hartree-Fock method,
which is (partially) free of self-interaction error.
The SIE with LDA/GGA is particularly large for localized d or f
electrons, such that LDA/GGA don't work well with these systems.
The onsite LDA+U and onsite hybrid are by far
no it's Coulomb repulsion (diagonal)
Al
delamora ha scritto:
Dear WIEN2k community,
From what I understand the Hubbard Model is to calculate the
electronic repulsion inside the orbitals, specially in the 3d and 4f.
Is it an approximation for the Hartree Fock
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