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<p>Dear colleagues,</p>
<p>I like this discussion, and, in fact, I can agree with all the
arguments from a respective point of view. So why this discussion
seems to be controversial? It is this gap between the
(approximate) solution of the Schrödinger equation and the
conceptual description of chemical bonding.</p>
<p>Last year we celebrated the 100th birthday of the seminal work of
Kossel and Lewis. Their ideas of atoms sharing electrons (covalent
bond) and of the transfer of electrons among atoms (ionic bond)
were published before quantum mechanics was developed.
Nevertheless their ideas still influence our conceptual thinking
significantly.</p>
<p>The relation between quantum mechanics and chemical concepts is a
wide field, and I only want to refer to some literature:</p>
<cite id="cit14-1503492048777-1503492048787">“Chemical Concepts from
Quantum Mechanics”: <span class="bookTitle">Faraday Discussions,
Vol. 135</span> (Ed.: <span class="editor">P. Earis</span>),
The Royal Society of Chemisty, <span class="publisherLocation">Cambridge</span>,
<span class="pubYear">2007</span>.<br>
"The Chemical Bond I, II and III", Vols. 169 - 171, Structure and
Bonding, Springer<br>
</cite>
<p>We also contributed to this topic (DOI: <span
class="article-header__meta-info-data">10.1002/anie.200803605)</span></p>
<span class="article-header__meta-info-data">At the end I would like
to cite Walther Kossel (Annal. Phys. 49 (1916) 229-362)<br>
"Um eine unverbindliche Andeutung zu geben, wie danach etwa das
Molekül des Ammoniumchlorids gebaut sein mag, gibt Fig. 3 ein
Schema der Lagerung der Schwerpunkte, wie es danach etwa zu denken
ist."<br>
Walther Kossel formulated his concepts very cautiously. Sometimes
I miss such a cautionsness when presenting results.<br>
<br>
Dear WIEN2k mailing.list users, please apologize for this
contribution. I know, it has nothing to do with the program.<br>
<br>
Best regards,<br>
Ulrich Wedig<br>
</span><br>
<cite id="cit14-1503492048777-1503492048787"></cite>
<div class="moz-cite-prefix">On 08/23/2017 02:14 PM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZBMArR_CSio6mztvFwfKKJqDVUEt1yJn-FeBJRE6hG_yA@mail.gmail.com">
<div dir="auto">I am not sure where this discussion is wandering.
There is one general point of some importance: the " Charge" or
"Ionic State" is not an absolute number, it changes with the
property/experiment:
<div dir="auto"><br>
</div>
<div dir="auto">1) Bader charge: a measure of the ionicity.</div>
<div dir="auto">2) Valence charge, as normally used this is the
charge measured in an electrochemical experiment. This
corresponds to a purely ionic model.</div>
<div dir="auto">3) Spectroscopies charge, what is measured using
XPS and many other Spectroscopies, and is close to the bond
valence sum.</div>
<div dir="auto">4) Born charge, the dynamic charge, for instance
the effective charge of a moving atom that one can get from a
Berry phase calculation.</div>
<div dir="auto"><br>
</div>
<div dir="auto">1)-4) are all different, and if you use them
inappropriately GIGO. For instance, there is the infamous
polar catastrophy at surfaces/interfaces that arises when
people nievely use 2).<br>
<br>
<div data-smartmail="gmail_signature" dir="auto">---<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a
href="http://MURI4D.numis.northwestern.edu"
moz-do-not-send="true">http://MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% gender equity project, <a
href="http://www.cfw.org/100-percent"
moz-do-not-send="true">www.cfw.org/100-percent</a><br>
Co-Editor, Acta Cryst A<br>
</div>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Aug 23, 2017 06:58, "pieper" <<a
href="mailto:pieper@ifp.tuwien.ac.at" moz-do-not-send="true">pieper@ifp.tuwien.ac.at</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Not
knowing what your average Fe knows I still would guess it
probably<br>
doesn't. Maybe thats why nothing else changes when you
relabel atoms in<br>
xcrysden. However, upon adding two protons (and some
neutrons) in<br>
Wien2k, Fe seems to know it became Ni - we learned from the
initial<br>
question that it says so through ETOT. ;-)<br>
<br>
Best regards,<br>
<br>
Martin Pieper<br>
<br>
---<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Institute of Physics<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
Tel.: +43-(0)316-380-8564<br>
<br>
<br>
Am 23.08.2017 11:16, schrieb Fecher, Gerhard:<br>
> Funny discussion,<br>
> I wonder wether iron (Z=26) knows that it is Nickel
just if one gives<br>
> it a new name ?<br>
><br>
><br>
> Ciao<br>
> Gerhard<br>
><br>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the
Galaxy:<br>
> "I think the problem, to be quite honest with you,<br>
> is that you have never actually known what the question
is."<br>
><br>
> ==============================<wbr>======<br>
> Dr. Gerhard H. Fecher<br>
> Institut of Inorganic and Analytical Chemistry<br>
> Johannes Gutenberg - University<br>
> 55099 Mainz<br>
> and<br>
> Max Planck Institute for Chemical Physics of Solids<br>
> 01187 Dresden<br>
> ______________________________<wbr>__________<br>
> Von: Wien [<a
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>]
im Auftrag von<br>
> Víctor Luaña Cabal [<a
href="mailto:victor@fluor.quimica.uniovi.es"
moz-do-not-send="true">victor@fluor.quimica.uniovi.<wbr>es</a>]<br>
> Gesendet: Mittwoch, 23. August 2017 00:33<br>
> An: A Mailing list for WIEN2k users<br>
> Cc: Victor Luaña<br>
> Betreff: Re: [Wien] How to simulate the ionic state of
a compound?<br>
><br>
> On Tue, Aug 22, 2017 at 11:41:53PM +0200, pieper wrote:<br>
>> my response to Abderrahmane Reggad appears perhaps
a little harsh. It<br>
>> was not meant that way. I wanted to emphasize that
in my view the idea<br>
>> of telling Wien2k (or any other DFT program) its
result (where the<br>
>> electrons are) and to simulate properties from
there is completely<br>
>> backwards.<br>
><br>
> Martin,<br>
><br>
> It was not harsh at all in my perception, but I canot
say what<br>
> Abderrahmane thought about your words.<br>
><br>
> I perceived as a normal exchange of ideas in a subject
that I love.<br>
><br>
> I agree that using a questionable populaton technique
to obtain a<br>
> number<br>
> of electrons associated to an ion from a expensive DFT
calculation<br>
> is not neccesarily a good idea. Providing a number to
say this is a<br>
> Ni(+1.98) O(-2.02) crystal should not be the main
result from a good<br>
> article. However, a good physically based theory of
chemical bonding in<br>
> molecules, solids and clusters provides far more that
that.<br>
><br>
> Let me be very particular in describing QTAIM (quantum
theory of atoms<br>
> in molecules, aka Richard F. W. Bader et al work) as a
beautiful and<br>
> well founded physical teory on chemical bonding.<br>
><br>
> Bader's QTAIM can be used to partition every property
into<br>
> contributions<br>
> of a particular atom or functional group.<br>
><br>
> Then you can find an explanation why many perovskite
oxides, for<br>
> instance, have a very similar bulk modulus, and the
explanation comes<br>
> from the fact that the oxide is the major contribution,
and that<br>
> contribution is common to the incumbent crystals.<br>
><br>
>> This is, however, what I wanted to point out: DFT
(or Wien2k) tells<br>
>> you<br>
>> where the electrons are. Thats its central result.
It does not make<br>
>> any<br>
>> sense (to me) to use a DFT program to - as A.
Reggad put it -<br>
>> "simulate<br>
>> the NiO compound in its ionic state". If NiO would
be a ionic compound<br>
>> then DFT would (hopefully, when set up properly)
calculate an electron<br>
>> density with a lot of weight at O and a lot less at
Ni as a RESULT.<br>
>> The<br>
>> simulation of any property one wishes to study can
proceed from there.<br>
><br>
> I agree, of course. That should be the spirit of an ab
initio<br>
> calculation.<br>
> However, DFT sometimes separates from the ab initio
family when the xc<br>
> functional is chosen not because of its properties or
for exploring the<br>
> sensibility of the predictions to the functional but
because a spurious<br>
> predictive agreement to whatever 'experiment'.<br>
><br>
> I believe finding explanations to peculiar facts is the
real motive<br>
> of computational research, at least until the point is
achieved at<br>
> which theoretical calculations become competitive with
experimental<br>
> measurements in terms of precision, exactitude and
cost.<br>
><br>
>> And if the electron density of NiO does not really
resemble the ionic<br>
>> picture, why use the ionic model to simulate
things?<br>
><br>
> Yes, but having a predictive measurement of the
ionicity lets you<br>
> examine how ionicity depends on thermodynamic
conditions: is the effect<br>
> of pressure more important than the effect of
temperature or pH ... on<br>
> a geological scale?<br>
><br>
> *Chemical bonding* can be at the core of geophysics,
research on<br>
> materials, ... and many more fields. However, I'm a
peculiar chemist<br>
> and<br>
> I love Physical Review since I was working on my phd
thesis, long ago.<br>
><br>
> Best regards from sunny north Spain,<br>
> Víctor<br>
> --<br>
> . . "Half of the US people use twitter to form
its opinion and<br>
> half<br>
> / `' \ also elect the US president. I only hope
they are not the<br>
> same<br>
> /(o)(o)\ half". --From a sentence by Gore Vidal<br>
> /`. \/ .'\<br>
> / '`'` \ "[Technocrats, academics and journalists]
are often<br>
> motivated<br>
> | \'`'`/ | by hope while the public at large tends to
be more focused<br>
> | |'`'`| | on fear." -- Russell Mead (The Washington
Post, 2017)<br>
> \/`'`'`'\/<br>
> ==(((==)))====================<wbr>===============+==============<wbr>=============<br>
> ! Dr.Víctor Luaña, in silico chemist & prof. !<br>
> ! Departamento de Química Física y Analítica !<br>
> ! Universidad de Oviedo, 33006-Oviedo, Spain !<br>
> ! e-mail: <<a
href="mailto:victor@fluor.quimica.uniovi.es"
moz-do-not-send="true">victor@fluor.quimica.uniovi.<wbr>es</a>>
!<br>
> ! phone: +34-985-103491 fax: +34-985-103125 !<br>
> +-----------------------------<wbr>---------------+<br>
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<pre class="moz-signature" cols="72">--
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Dr. Ulrich Wedig Tel. 0711/6891535
Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502
Heisenbergstr. 1
70569 Stuttgart <a class="moz-txt-link-abbreviated" href="mailto:U.Wedig@fkf.mpg.de">U.Wedig@fkf.mpg.de</a>
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