[Pw_forum] charged systems at a special electrode potential

[yavar pour azar]

Dear Alex,

please check following ref.
10.1103/PhysRevLett.110.086104


As my best knowledge, it is not implemented in current versions.

Y. p. Azar

Physics dept
AK Univ. Tehran, Iran


On Tue, Nov 12, 2013 at 12:24 PM, Alex Granov <alex.granov at outlook.com>wrote:

> Hi
>
> We are studying an electro-chemical reaction on a periodic surface and as
> it was proposed by the manual we added charge to the system using
> "tot_charge" and corrected the total energy using "assume_isolated"
> methods. The total energy correction method was explained by Nicola Marzari
> (PRB 77, 115139 (2008)). But we couldn't find any way to apply the
> electrochemical potential that we need to study the reaction at such
> condition using Quantum Espresso.
> In other words we are studying the reactions like A + H[+] + e -> AH and
> we couldn't apply any potential to the electron in the reaction say at 1.23
> Volt. We appreciate any comment on this problem in advance.
>
> Sincerely Yours, Alex
>
> -------------------------------------------------
> Alex Granov
> Московский физико-технический институт (MIPT)
> Moscow, Russia
>
>
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