Dear Giuseppe, Thank you for the interesting hint. I will definitely give it a try
I will keep you posted Thanks a lot Vincenzo Inviato da iPhone > Il giorno 28 feb 2017, alle ore 13:41, Giuseppe Mattioli > <[email protected]> ha scritto: > > > 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: [email protected] <mailto:[email protected]> >> [email protected] <mailto:[email protected]> >> website: www.gpv-ar.com <http://www.gpv-ar.com/> > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et égaux en droits. Les distinctions sociales > ne peuvent être fondées que sur l'utilité commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la liberté, > la propriété, la sûreté et la résistance à l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
