<div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">EECE is onsite hybrid or not ? <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and is different from I know <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">What about these 2 equations <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<span style="font-size:23.2727px;font-family:sans-serif">E</span><span style="font-size:17.0029px;font-family:sans-serif">xc (EECE) </span><span style="font-size:23.2727px;font-family:sans-serif">=</span><span style="font-size:23.2727px;font-family:sans-serif">E</span><span style="font-size:17.0029px;font-family:sans-serif">DFT</span><span style="font-size:17.0029px;font-family:sans-serif">xc</span><span style="font-size:23.2727px;font-family:sans-serif">+</span><span style="font-size:23.2727px;font-family:sans-serif">α</span><span style="font-size:23.2727px;font-family:sans-serif">(</span><span style="font-size:23.2727px;font-family:sans-serif">E</span><span style="font-size:17.0029px;font-family:sans-serif">HF</span><span style="font-size:17.0029px;font-family:sans-serif">x</span><span style="font-size:23.2727px;font-family:sans-serif">−</span><span style="font-size:23.2727px;font-family:sans-serif">E</span><span style="font-size:17.0029px;font-family:sans-serif">DFT</span><span style="font-size:17.0029px;font-family:sans-serif">x</span><span style="font-size:23.2727px;font-family:sans-serif">c)</span></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><span style="font-size:23.2727px;font-family:sans-serif">
<span style="font-size:23.2727px;font-family:sans-serif">E</span><span style="font-size:17.0029px;font-family:sans-serif">xc</span><span style="font-size:23.2727px;font-family:sans-serif"> (HYBR) =</span><span style="font-size:23.2727px;font-family:sans-serif">E</span><span style="font-size:17.0029px;font-family:sans-serif">DFT</span><span style="font-size:17.0029px;font-family:sans-serif">xc</span><span style="font-size:23.2727px;font-family:sans-serif">+</span><span style="font-size:23.2727px;font-family:sans-serif">α</span><span style="font-size:23.2727px;font-family:sans-serif">(</span><span style="font-size:23.2727px;font-family:sans-serif">E</span><span style="font-size:17.0029px;font-family:sans-serif">HF</span><span style="font-size:17.0029px;font-family:sans-serif">x</span><span style="font-size:23.2727px;font-family:sans-serif">−</span><span style="font-size:23.2727px;font-family:sans-serif">E</span><span style="font-size:17.0029px;font-family:sans-serif">DFT</span><span style="font-size:17.0029px;font-family:sans-serif">x</span><span style="font-size:23.2727px;font-family:sans-serif">)</span></span></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><span style="font-size:23.2727px;font-family:sans-serif"><span style="font-size:23.2727px;font-family:sans-serif"><br></span></span></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><span style="font-size:23.2727px;font-family:sans-serif"><span style="font-size:23.2727px;font-family:sans-serif"><br></span>
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</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 10 Apr 2020 at 16:04, Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com">abde.reggad@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">EECE is onsite hybrid or not ? <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and is different from I know <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">What about these 2 equations in the joined picture:</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"> </div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 10 Apr 2020 at 15:25, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p>"onsite hybrid" means hybrid applied only inside chosen LAPW spheres (this is HYBR).<br>
</p>
<p>EECE is also onsite, but 100% Hartree-Fock <span style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px;background-color:rgb(255,255,255)">inside </span><span style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px;background-color:rgb(255,255,255)">chosen
LAPW spheres</span>: onsite-HF.<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="gmail-m_631480422226991594gmail-m_-8516496688489186057divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a>><br>
<b>Sent:</b> Friday, April 10, 2020 3:03 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] A suggestion about the hybrid functional</font>
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<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
Hi <br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
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<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
What do you mean by onsite hybrid functional ? and how to classify EECE and HYBR methods ?
<a href="http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf" target="_blank">http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf</a></div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
and what do you mean by HYBR ?<br>
</div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 10 Apr 2020 at 14:05, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Hi,<br>
</p>
<p><span style="font-size:12pt">The meaning of </span><span style="font-size:12pt">hybrid is always for </span><span style="font-size:12pt"><span style="color:rgb(33,33,33);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif"><span style="font-family:Calibri,Arial,Helvetica,sans-serif">hybridization
between the Hartree-Fock and DFT exchanges. </span></span></span><span style="color:rgb(33,33,33);font-size:12pt">I don't think that hybrid has been used for hybridization between exchange and correlation. At least not in the WIEN2k user's guide.</span></p>
<p><span style="font-size:12pt">FT</span><br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="gmail-m_631480422226991594gmail-m_-8516496688489186057gmail-m_5236772876368159896divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a>><br>
<b>Sent:</b> Friday, April 10, 2020 1:38 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] A suggestion about the hybrid functional</font>
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<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
To wien2k developpers</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
In hybrid functionals introduced by Axel Becke and implemented within wien2k code, the term hybrid has two different meanings and it makes confusion.</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
The first meaning is that hybridization is between Hartree-Fock and DFT theories to express the exchange-correlation energy. The second meaning is related to the onsite hybrid functionals. In this latter case, the hybridization is between the exchange and correlation.
The EECE is an onsite hybrid with only exact exchange for selected states weheras the onsite hybrid HYBR which is an hybrid functional with the two meanings of hybridizations.</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
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<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
My suggestion is to rename the the onsite hybrid functionals as follows:</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
- Using the hybridization term only to express the hybridization between the Hartree-Fock and DFT theories and using the proposed term ( mixing ) to express mixing between between exchange and correlations interactions.</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
- EECE for exact exchange <br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
- MIX for HYBR choice</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
I have always worked with the onsite hybrid functionals and I have propose a similar notation that you will fing in the following link:</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<a href="https://www.sciencedirect.com/science/article/abs/pii/S0921452617303915" target="_blank">https://www.sciencedirect.com/science/article/abs/pii/S0921452617303915</a></div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
Best regards<br clear="all">
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<div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr.
Abderrahmane Reggad<br>
Engineering Physics Laboratory</span></div>
<span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Faculty
of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>
Tel: +213(0)561861963 - Algeria<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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</div>
_______________________________________________<br>
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</blockquote>
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<div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr.
Abderrahmane Reggad<br>
Engineering Physics Laboratory</span></div>
<span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Faculty
of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>
Tel: +213(0)561861963 - Algeria<br>
</div>
</div>
</div>
</div>
</div>
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_______________________________________________<br>
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<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr. Abderrahmane Reggad<br>Engineering Physics Laboratory</span></div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none"><span></span>Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>Tel: +213(0)561861963 - Algeria<br></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr. Abderrahmane Reggad<br>Engineering Physics Laboratory</span></div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none"><span></span>Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>Tel: +213(0)561861963 - Algeria<br></div></div></div></div></div></div>