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Lorenzo: I beg to differ with you. It would be absurd indeed to treat an electron as a classical particle. This would break not only several “implicit assumptions” made in the code, but, I am afraid, an entire century of honoured service of Quantum Mechanics.
(the reason why “pseudizing” the entire electron charge distribution of an inert gas dos not work is technical, not conceptual, IMHO. There reason why electrons behave quantum mechanically is deeper, and decidedly conceptual). SB<br id="lineBreakAtBeginningOfMessage">
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<div>On 29 Aug 2024, at 15:46, Alex Kirkpatrick <canilivehere@hotmail.co.uk> wrote:</div>
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That makes a lot of sense. I really appreciate you taking the time to explain all of that.</div>
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All the best,</div>
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Alex</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">Sent from<span class="Apple-converted-space"> </span><a href="http://aka.ms/weboutlook" id="OWA770c075d-498e-5d7c-061e-64628921978a" class="OWAAutoLink" style="margin-top: 0px; margin-bottom: 0px;">Outlook</a><br>
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<span style="font-family: Calibri, sans-serif; font-size: 11pt;"><b>From:</b> Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr">lorenzo.paulatto@cnrs.fr</a>><br>
<b>Sent:</b> 29 August 2024 13:37<br>
<b>To:</b> Alex Kirkpatrick <<a href="mailto:canilivehere@hotmail.co.uk">canilivehere@hotmail.co.uk</a>>; Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] Pseudopotential to approximate a free electron?</span>
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<div>On 29/08/2024 14:25, Alex Kirkpatrick wrote:</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">You've given me an interesting direction to follow, thanks for the info!</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Just for curiosity's sake, is the problem with the idea of 'adding a free electron pseudo' because it means a very different thing in QE code than 'adding a particle to the simulation
that acts like an electron'?</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">A pseudopotential is a modelisation of the atom nuclei + the core electrons which are assumed to be rigid, and their effect on the valence atoms. It is inherently a rigid object. You choose where to put the
pseudopotentials in the unit cell, then the code adds the necessary amount of electrons to neutralize them, these electrons are free to delocalize and float around in order to minimize the total energy.</div>
<div style="margin-top: 0px; margin-bottom: 0px;">It is not totally completely absurd to conceive a pseudopotential like a point-charge has a negative charge, i.e. a potential of form -q/r, then assign to it the electron mass and compute the force acting on
it, but it would probably break a lot of implicit assumptions that have been made in the code. </div>
<div style="margin-top: 0px; margin-bottom: 0px;">For example, I once tried to do a pseudopotential for a noble gas with zero electrons in valence, and it totally did not work properly, what you propose is even more extreme.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">hth</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Kind regards,</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt;"><b>From:</b> Lorenzo Paulatto<span class="Apple-converted-space"> </span><a href="mailto:lorenzo.paulatto@cnrs.fr" id="OWAfc91d271-679b-f52a-3d66-633ed4f6f7c7" class="x_moz-txt-link-rfc2396E OWAAutoLink"><lorenzo.paulatto@cnrs.fr></a><br>
<b>Sent:</b> 29 August 2024 11:27<br>
<b>To:</b> Alex Kirkpatrick<span class="Apple-converted-space"> </span><a href="mailto:canilivehere@hotmail.co.uk" id="OWA4f16372c-e564-15d4-8779-dd5355b94cff" class="x_moz-txt-link-rfc2396E OWAAutoLink"><canilivehere@hotmail.co.uk></a>; Quantum ESPRESSO users
Forum<span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" id="OWA455432ba-dea0-43f1-ebfa-dfef4c2a5e31" class="x_moz-txt-link-rfc2396E OWAAutoLink"><users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] Pseudopotential to approximate a free electron?</span>
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<div>On 29/08/2024 12:36, Alex Kirkpatrick wrote:</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Thanks for the reply Lorenzo.</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">I'm very new to all this but my thought was that, to have some control over the distance between the 'electron' and the surface, I would need to include it as a discrete entity.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">Hello, QE is a code based on plane waves, which means that you cannot choose where an electron goes. But I don't think you need to use an explicit electron for your task. Thank to the power of numerical simulation,
you can plot/measure directly the magnitude of the Kohn-Sham potential, (which is identical to the Hartree electrostatic potential when you go in the vacuum).</div>
<div style="margin-top: 0px; margin-bottom: 0px;">The procedure is similar to the one explained in the workfunction example (PP/examples/WorkFct_example) which shows how to compute the average value of the electrostatic potential far away in the vacuum to estimate
the energy required to pull an electron from the surface out to infinity.</div>
<div style="margin-top: 0px; margin-bottom: 0px;">Of course the procedure is not entirely self-consistent (i.e. pulling out the electron would change the potential) but for a metal it is very close, and if you really need to you can remove some amount of charge
fro mthe surface using a positive value for tot_charge</div>
<div style="margin-top: 0px; margin-bottom: 0px;">hth</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">I would then be able to vary the distance and see how things change. Is this the wrong way to go about it?</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Kind regards</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Alex</div>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt;"><b>From:</b> users<span class="Apple-converted-space"> </span><a href="mailto:users-bounces@lists.quantum-espresso.org" id="OWA9b3101a7-941e-69a1-9b52-a23539a2405b" class="x_x_moz-txt-link-rfc2396E x_OWAAutoLink"><users-bounces@lists.quantum-espresso.org></a> on
behalf of Lorenzo Paulatto<span class="Apple-converted-space"> </span><a href="mailto:lorenzo.paulatto@cnrs.fr" id="OWA67f06ea4-8818-9d4a-0dd3-1067cc7c93e1" class="x_x_moz-txt-link-rfc2396E x_OWAAutoLink"><lorenzo.paulatto@cnrs.fr></a><br>
<b>Sent:</b> 29 August 2024 10:15<br>
<b>To:</b> Quantum ESPRESSO users Forum<span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" id="OWAfc79ac7e-3638-a72a-83aa-493a58a71601" class="x_x_moz-txt-link-rfc2396E x_OWAAutoLink"><users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] Pseudopotential to approximate a free electron?</span>
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<div style="direction: ltr;">You could, probably, but why not just use tot_charge=-1<br>
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Kind regards</div>
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<div style="direction: ltr;">On August 29, 2024 10:03:30 AM GMT+02:00, Alex Kirkpatrick<a href="mailto:canilivehere@hotmail.co.uk" id="OWA9788a10c-3e31-f227-2b67-2a02cb7f7d6e" class="x_x_moz-txt-link-rfc2396E x_OWAAutoLink"><canilivehere@hotmail.co.uk></a> wrote:</div>
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Dear all,</div>
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Is it possible to create a pseudopotential file, or modify an existing one like hydrogen, to approximate placing a free electron in the simulation cell? </div>
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The end goal being to model its interaction with material surfaces in vacuum.</div>
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Best wishes,</div>
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Alex</div>
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<div>--<br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" id="OWA70fce1ce-1fe1-a800-f402-64614ec7be7a" class="x_x_moz-txt-link-freetext x_OWAAutoLink x_moz-txt-link-freetext" data-auth="NotApplicable">http://www.impmc.upmc.fr/~paulatto/</a><span class="Apple-converted-space"> </span>-<span class="Apple-converted-space"> </span><a href="https://anharmonic.github.io/" id="OWAedfd2836-1883-4ab1-4c9e-d5b74dd374f0" class="x_x_moz-txt-link-freetext x_OWAAutoLink x_moz-txt-link-freetext" data-auth="NotApplicable">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
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<div>--<br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" id="OWA2d18c0fc-23a1-7abe-e13c-f65815a49a8e" class="x_moz-txt-link-freetext OWAAutoLink" data-auth="NotApplicable">http://www.impmc.upmc.fr/~paulatto/</a><span class="Apple-converted-space"> </span>-<span class="Apple-converted-space"> </span><a href="https://anharmonic.github.io/" id="OWA2b5e1d8a-3464-595f-9fac-f7460c09a5cd" class="x_moz-txt-link-freetext OWAAutoLink" data-auth="NotApplicable">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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Quantum ESPRESSO community stands by the Ukrainian</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
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<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Quantum
ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">www.max-centre.eu</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">)</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">users
mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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<div><span style="font-size: 12px;">— </span></div>
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<div style="margin: 0px;"><font class="Apple-style-span"><span style="font-size: 12px;">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;">http://stefano.baroni.me</a><span style="font-size: 12px;"> </span></font></div>
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