Dear Minoru, Thanks a lo for the clarification. Kind regards, Mauro. Il sab 27 giu 2020, 08:04 大谷実 <[email protected]> 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: [email protected] > tel : +81-29-861-5202 > > -------------------------------------------------------------------------------------------------------- > > > ________________________________________ > From: users <[email protected]> on behalf of Mauro > Sgroi <[email protected]> > 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. > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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