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

[Andreussi, Oliviero]

Hi Mauro,

Environ has the possibility to define a confining potential (keyword env_confine, only available in Environ 1.1). Although this feature was added for other purposes, we found that it helps keeping solvent molecules on the surface of a slab, without adding too much of a constraint. As you know, Environ is not compatible with ESM, but it should allow similar simulations of charged surfaces in electrolyte media.

Best,

Oliviero Andreussi
Department of Physics
University of North Texas
www.materialab.org

On Jun 26, 2020, at 5:58 PM, Mauro Sgroi <maurofrancesco.sgroi at gmail.com> wrote:


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://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.openmx-square.org%2Fopenmx_man3.7%2Fnode118.html&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Ce629d94e0041405af89e08d81a246595%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637288090952975915&sdata=rGmUkDZbaQXtQrzhOC4Y6qUf7dZYo1kaPjQ38B3q2HQ%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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