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<p>Dear Fabien Tran and Karel Vyborny,</p>
<p>Thanks for your comments.</p>
<p><br>
</p>
<p>What I want to know is if the Hartree Fock exchange is what the Hubbard U is trying to model<br>
</p>
<p>What I know is that for strong intraatomic repulsion, 3d and 4f, the Hubbard U gives good results, although the U is a parameter.</p>
<p>But for intermediate intraatomic repulsion, 4d, 5d, 5f then more expensive methods are needed, such as DMFT</p>
<p>So, if this is the case that the Hartree Fock<span> exchange is what the Hubbard U is trying to model then the hybrid functionals would do a better job.</span></p>
<p><span>So, my question is; What are the Hubbard U and DMFT trying to model?</span><br>
</p>
<p><span style="font-size:12pt;" id="divtagdefaultwrapper"></p>
<div><br>
Cheers<br>
<br>
Pablo de la Mora</div>
</span><br>
<p></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> martes, 25 de octubre de 2016 11:05:08 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Hartree-Fock and the Hubbard Model</font>
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<p>Dear F Tran,</p>
<p>Thank you for your suggestion.</p>
<p>I found another one</p>
<p><a id="LPlnk622557" href="http://www.wien2k.at/events/ws2015/Tran-talk_xc.pdf" class="x_OWAAutoLink">http://www.wien2k.at/events/ws2015/Tran-talk_xc.pdf</a><br>
</p>
<p>It could be interesting, ja, ja (spanish accent)<br>
</p>
<p>I have not read them yet</p>
<p><br>
</p>
<p>Saludos</p>
<p><br>
</p>
<p> Pablo<br>
</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at><br>
<b>Enviado:</b> martes, 25 de octubre de 2016 02:25:25 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Hartree-Fock and the Hubbard Model</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Hi,<br>
<br>
all these methods are somehow based on the Hartree-Fock method,<br>
which is (partially) free of self-interaction error.<br>
The SIE with LDA/GGA is particularly large for localized d or f<br>
electrons, such that LDA/GGA don't work well with these systems.<br>
<br>
The onsite LDA+U and onsite hybrid are by far much cheaper than<br>
the full hybrids.<br>
<br>
This is a good paper to read:<br>
<a href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103">http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103</a><br>
<br>
F. Tran<br>
<br>
On Tuesday 2016-10-25 02:09, delamora wrote:<br>
<br>
>Date: Tue, 25 Oct 2016 02:09:24<br>
>From: delamora <delamora@unam.mx><br>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>Subject: [Wien] Hartree-Fock and the Hubbard Model<br>
><br>
><br>
>Dear WIEN2k community,<br>
><br>
>From what I understand the Hubbard Model is to calculate the electronic<br>
>repulsion inside the orbitals, specially in the 3d and 4f.<br>
><br>
>Is it an approximation for the Hartree Fock exchange?<br>
><br>
>If this is the case then it can be better calculated exact-exchange<br>
>functionals (1, 2)<br>
><br>
>1) 4.5.7 Onsite-exact-exchange and hybrid functionals for correlated<br>
>electrons<br>
><br>
>2) 4.5.8 Unscreened and screened hybrid functionals<br>
><br>
>Cheers<br>
><br>
> Pablo de la Mora<br>
><br>
><br>
></div>
</span></font></div>
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