<div><div dir="auto">Dear Iurii,</div></div><div dir="auto">thank you very much for the explanation and for the references.</div><div dir="auto"><br></div><div dir="auto">Best,</div><div dir="auto">Michal</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 8 Apr 2020 at 21:09, Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div id="m_7388469822704358172divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">Dear Michal,</span></p>
<p><br>
</p>
<p><span style="color:rgb(33,33,33);font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont;font-size:15px"><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">> </span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">BTW
would you say that for calculation of the dielectric function of not-so-large (whatever this means...) periodic systems it is better to try GW with the GWW code instead? </span></span><br>
</p>
<p><br>
</p>
<p><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">I am not familiar with GWW, but
</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">as far as I know</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif"> it can be used only with a gamma point
(k=0). I do not know what are other limitations, and whether you can apply it to compute optimal absorption spectra in solids. You may contact the developer Paolo Umari.</span></p>
<p><br>
</p>
<p><span style="color:rgb(33,33,33);font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont;font-size:15px"><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">> </span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">Is
it why TDDFT with hybrids for periodic systems is missing in QE - because GW is better and tractable so why bother with TDDFT?</span></span><br>
</p>
<p><br>
</p>
<p><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">It is a long story, but let me write briefly </span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">what I know
(please correct me if I am wrong</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">). I suggest to check the literature on this topic.</span></p>
<p><br>
</p>
<p><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">GW+BSE is the standard approach to compute optical absorption spectra in periodic systems (semiconductors</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">).
This is so because the non-local interactions are present, and because the dielectric function (r-dependent and w-dependent</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">) is present in the formalism which
describes the dielectric properties of the periodic system.</span></p>
<p><br>
</p>
<p><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">TDDFT in the adiabatic approximation </span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">with local/semilocal
functionals (like LDA/GGA</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">) is not accurate for a </span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">description
of optical absorption spectra of </span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">periodic solids (please check the literature</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">)</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">.</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif"> However,
TDDFT with non-local functionals is an interesting alternative to GW+BSE</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">. TDDFT@PBE0 improves
</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">considerably</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif"> w.r.t TDDFT@PBE, but still with just a constant </span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">(alpha=0.25)
in the EXX part it is hard to do a descent job for solids (actually alpha is related to </span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">1/epsilon : </span><span style="color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif;font-size:12pt">Phys.
Rev. B </span><span style="box-sizing:border-box;font-weight:700;line-height:inherit;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif;font-size:12pt">89</span><span style="color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif;font-size:12pt">,
195112 (2014)</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">)</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">. Much better is to use TDDFT in combination
with </span><span style="font-size:12pt"><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">rage-separated hybrid functionals, where 1/epsilon is not just a constant but a function 1/epsilon(r) (with models for
epsilon(r)</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">)</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">, which better represents the dielectric
properties of the solid </span></span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">(</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">Phys.
Rev. B </span><span style="font-size:12pt;box-sizing:border-box;font-weight:700;line-height:inherit;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">93</span><span style="color:rgb(51,51,51);font-family:"Proxima Nova","Helvetica Neue",Helvetica,Helvetica,Arial,sans-serif;font-size:14px"><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">,
235106 (2016), check in particular the introduction in this reference about the history of various non-local XC kernels</span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif">).</span></span><span style="font-size:12pt;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif"> </span></p>
<p><span style="font-size:12pt"><br>
</span></p>
<p><span style="font-size:12pt">Greetings,</span></p>
<p><span style="font-size:12pt">Iurii</span></p>
<p><span style="font-size:12pt"></span></p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<div id="m_7388469822704358172divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank">michal.krompiec@gmail.com</a>><br>
<b>Sent:</b> Wednesday, April 8, 2020 9:40:01 PM</font></div></div><div><div id="m_7388469822704358172divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] epsilon.x and hybrids</font>
<div> </div>
</div>
<div>
<div>
<div dir="auto">BTW would you say that for calculation of the dielectric function of not-so-large (whatever this means...) periodic systems it is better to try GW with the GWW code instead? Is it why TDDFT with hybrids for periodic systems is missing in QE
- because GW is better and tractable so why bother with TDDFT?</div>
</div>
<div dir="auto">Best,</div>
<div dir="auto">Michal</div>
<div><br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Apr 8, 2020 at 19:15 Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div id="m_7388469822704358172m_-6193673229897495249x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif">
<p>Dear All,</p>
<p><br>
</p>
<p><span style="color:rgb(33,33,33);font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont;font-size:15px">> Do I remember correctly that epsilon.x also does not take into account the nonlocal pseudopotential contribution?</span><br>
</p>
<p><br>
</p>
<p>Correct</p>
<p><br>
</p>
<p><span style="color:rgb(33,33,33);font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont;font-size:13.333333015441895px">> ...there used to be an option in the </span><span style="color:rgb(33,33,33);font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont;font-size:13.333333015441895px">turbo_davidson.x
and turbo_lanczos.x codes, namely no_hxc=.true., </span><span style="color:rgb(33,33,33);font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont;font-size:13.333333015441895px">which permits an independent-electron calculation.</span><br>
</p>
<p><br>
</p>
<p>Correct. By default, the matrix element of the dipole operator is computed (in reciprocal space) via the matrix element of the commutator that Paolo mentioned [H,x] (see Eq.(14) in S. Baroni and R. Resta, Phys. Rev. B 33, 7017 (1986)): but in this case there
is a kinetic term and the part coming from the non-local part of a pseudopotential. In epsilon.x, only the kinetic term is present, while in TDDFT codes both terms are present (the second term was implement long ago in the Phonon code to compute the dielectric
tensor). But still, in the case of hybrid functionals, in [H,x] there is another term which is missing - the commutator with another non-local potential which is EXX. Stefano Baroni and I developed a way how to compute this missing term several years ago:
I implemented it in QE and it worked well, but I never had time to release it and publish some paper about it. But there is a workaround for finite systems: the matrix element of the dipole operator can be computed in real space based on the observation that
the charge density of the finite system decays fast outside the finite system, and hence the non-periodicity problem of the dipole operator is no longer a problem. But this trick in real space is not gonna work for periodic systems, because the charge density
if non-zero in the whole simulation cell. Thus, the only way to overcome this problem is to implement the missing term for hybrids in [H,x].</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii</p>
<p><br>
</p>
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<div name="x_divtagdefaultwrapper">
<div name="x_divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="x_divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
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<div name="x_divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<div id="m_7388469822704358172m_-6193673229897495249x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<b>Sent:</b> Wednesday, April 8, 2020 7:42:35 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] epsilon.x and hybrids</font>
<div> </div>
</div>
</div>
</div>
<div><font size="2"><span style="font-size:10pt">
<div><br>
Dear all<br>
I don't want to raise the confusion level, so please correct me if I'm <br>
wrong... If you want to calculate a heavily approximate absorption <br>
spectrum of a (large and non-symmetrical) periodic system after a <br>
ground state hybrid calculation, there used to be an option in the <br>
turbo_davidson.x and turbo_lanczos.x codes, namely no_hxc=.true., <br>
which permits an independent-electron calculation. At least, hybrid <br>
functionals and Gamma ground states should be properly treated by such <br>
codes, resulting in an absorption spectrum compatible with those <br>
obtained by using epsilon.x, which, AFAIK, calculates <br>
<occupied|r|virtual> contributions to the absorption spectrum. <br>
However, I don't know how much this kind of calculation is expensive <br>
for large supercells. Of course if you are not interested in <br>
absorption, then my suggestion is nonsense...<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>>:<br>
<br>
> Also, epsilon.x cannot use symmetry-reduced grids, which would be a <br>
> huge wast of time with hybrids, but you can use open_grid.x after <br>
> the pw.x calculation too obtain the full grid and work around this <br>
> problem.<br>
><br>
> cheers<br>
><br>
> On 4/8/20 6:38 PM, Paolo Giannozzi wrote:<br>
>> I think epsilon.x assumes that the dipole element of x can be <br>
>> computed using [H,x]=p\hbar/m. The exchange potential is nonlocal, <br>
>> so its commutator with x will yield an additional term that is not <br>
>> accounted for. Not sure how important it is in practice. Do I <br>
>> remember correctly that epsilon.x also does not take into account <br>
>> the nonlocal pseudopotential contribution?<br>
>><br>
>> Paolo<br>
>><br>
>> On Wed, Apr 8, 2020 at 4:29 PM Manu Hegde <<a href="mailto:mhegde@sfu.ca" target="_blank">mhegde@sfu.ca</a>
<br>
>> <<a href="mailto:mhegde@sfu.ca" target="_blank">mailto:mhegde@sfu.ca</a>>> wrote:<br>
>><br>
>> Hi Michal,<br>
>> Yes, it is possible.I did use both supercell and hybrid<br>
>> calculations. It did work.<br>
>> Manu<br>
>><br>
>> On Wed, Apr 8, 2020 at 10:08 AM Michal Krompiec<br>
>> <<a href="mailto:michal.krompiec@gmail.com" target="_blank">michal.krompiec@gmail.com</a> <<a href="mailto:michal.krompiec@gmail.com" target="_blank">mailto:michal.krompiec@gmail.com</a>>> wrote:<br>
>><br>
>> Hello,<br>
>> Is it possible to use epsilon.x on results of a calculation with a<br>
>> hybrid functional (supercell, gamma point only)?<br>
>><br>
>> Thanks,<br>
>><br>
>> Michal Krompiec<br>
>> Merck KGaA<br>
>> _______________________________________________<br>
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>><br>
>> -- <br>
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. <a href="https://www.google.com/maps/search/Udine,+via+delle+Scienze+208,+33100+Udine,+Italy?entry=gmail&source=g" target="_blank">
Udine, via delle Scienze 208, 33100 Udine, Italy</a><br>
>> Phone +39-0432-558216, fax +39-0432-558222<br>
>><br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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>><br>
><br>
> -- <br>
> Lorenzo Paulatto - Paris<br>
> _______________________________________________<br>
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