[QE-users] Surface-model slab: ESM and definition of a liquid region inside the vacuum

[Mauro Sgroi]

Dear Minoru,
Thanks a lo for the clarification.
Kind regards,
Mauro.

Il sab 27 giu 2020, 08:04 大谷実 <minoru.otani at aist.go.jp> ha scritto:

> Dear Mauro,
>
> There are possibly two barriers to an MD calculation with ESM. One is the
> barrier for electrons, and the other is atoms. The former prevents
> electrons from leaking into the vacuum region when the surface is
> negatively charged. The latter prevents atoms from going (evaporating) into
> the vacuum region.
>
> We usually use a trigonometric function for the barrier of electrons and a
> parabolic function for atoms. You can find the original function forms in
> the following reference: Surf. Sci. 601 5237 (2007).
>
> I am not sure such barriers are introduced to QE. At least I haven't
> implemented it.
>
> Best regards,
> Minoru
>
>
> --------------------------------------------------------------------------------------------------------
> National Institute of Advanced Industrial Science and Technology,
> Research Centre for Computational Design of Advanced Functional Materials
> E-mail: minoru.otani at aist.go.jp
> tel : +81-29-861-5202
>
> --------------------------------------------------------------------------------------------------------
>
>
> ________________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mauro
> Sgroi <maurofrancesco.sgroi at gmail.com>
> Sent: Saturday, June 27, 2020 7:57 AM
> To: Quantum ESPRESSO users Forum
> Subject: [QE-users] Surface-model slab: ESM and definition of a liquid
> region inside the vacuum
>
> Dear all,
> I'm trying to simulate the interface between a charged doped graphene
> layer and a liquid electrolyte.
> I would like to treat the solvent explicitly. So I should place some
> molecules of the solvent in the vacuum region of my slab model.
> I've seen that with the OpenMX code it is possible to use the ESM method
> and define a potential to confine the liquid in a certain portion of the
> space between periodic images of the substrate. This prevents the liquid
> filling all the vacuum space of the supercell during MD.
>
> Here is an explicative figure:
> http://www.openmx-square.org/openmx_man3.7/node118.html<
> https://jpn01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.openmx-square.org%2Fopenmx_man3.7%2Fnode118.html&data=02%7C01%7Cminoru.otani%40aist.go.jp%7C9d3031d5a9ae40fcea8a08d81a2467b2%7C18a7fec8652f409b8369272d9ce80620%7C0%7C0%7C637288090956080025&sdata=ngwDC21Ut6Pdxjmy6lWI2DMkeXHeJRBHk1EtqTtLAjw%3D&reserved=0
> >
>
> Is something similar implemented in Quantum Espresso?
> Or is it possible to obtain it using constraints on the coordinates?
>
> Thanks a lot in advance and best regards,
> Mauro Sgroi.
> Centro Ricerche FIAT.
>
>
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