[Pw_forum] Dissociation on metallic surface

[Giuseppe Mattioli]

Dear Vincenzo
Sorry for the late answer. The question is so open that I would say "do it as you wrote it". I'm not an expert of applied electric fields, so I can 
only suggest you try to perform NEB by using the new esm implementation of open boundary conditions. With esm_bc='bc3' you sandwich your slab in a 
metal-slab-vacuum system and you can indicate a target for the Fermi level of the system. The chemical potential of electrons and the DOS will define 
the total charge of the system, and you can simulate charge accumulation or charge depletion at the electrode surface. With esm_bc='bc2' you apply a 
given external field between two metal electrodes and polarize your slab. I've found this recent interesting paper in which the authors use esm to 
model surface chemistry processes
J. Phys. Chem. C 2016, 120, 13485
HTH
Giuseppe

On Sunday, February 26, 2017 07:58:41 PM Vincenzo Verdolino wrote:
> Dear community,
> 
> I would like to study the molecular dissociation of a biatomic system on a metallic surface through NEB theory under the effect of external electric
> field
> 
> What would be your best approach?
> 
> Sorry for the very open question but we could go in details while discussing
> 
> Thank you all and best regards
> 
> Vincenzo Verdolino
> 
> 
> 
> 
> Vincenzo Verdolino, PhD
> Computer Science Department,
> Università della Svizzera italiana - ETH
> Via Giuseppe Buffi 13, Lugano 6900
> Switzerland
> Phone: +41 58 666  48 11
> Skype: vincenzo.verdolino
> e-mail: verdoliv at chem.phys.ethz.ch <mailto:verdoliv at chem.phys.ethz.ch>  vincenzo.verdolino at gmail.com <mailto:vincenzo.verdolino at gmail.com>
> website: www.gpv-ar.com <http://www.gpv-ar.com/>

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   Giuseppe Mattioli                            
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