[Pw_forum] Generate proton in Quantum Espresso

Axel Kohlmeyer akohlmey at gmail.com
Thu May 14 09:20:11 CEST 2015

On Thu, May 14, 2015 at 9:06 AM, Leong Jun Xing
<junxingleong at hotmail.com> wrote:
> To whom it may concern
> My name is Leong. Currently I am using Quantum Espresso to calculate proton
> diffusion through graphene.
> 1. I would like to know how to generate a proton in the scf input file?

just remove an electron. whether you do get an isolated proton or
something else as a consequence depends on quantum mechanics.

> 2. Besides, if there is a proton in the system (with positive 1 charge), is
> that it is compulsory to create jellium background to neutral the system
> since the system is periodic?

you cannot avoid it. in fact, this is not created, but rather having a
non-neutral system would make the lattice sum that is used when
computing the electrostatic interactions diverge. since this
divergence is due to a single term that has no positional dependence,
it is just ignored and _that_ will have the same effect as having a
homogeneous background charge.

> Wish to receive your reply soon.
> Thank you.
> Best regards
> Leong
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Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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