[QE-users] Pseudopotential to approximate a free electron?

[Alex Kirkpatrick]

Thanks for the reply Lorenzo.

I'm very new to all this but my thought was that, to have some control over the distance between the 'electron' and the surface, I would need to include it as a discrete entity. I would then be able to vary the distance and see how things change. Is this the wrong way to go about it?

Kind regards
Alex


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________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Sent: 29 August 2024 10:15
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Pseudopotential to approximate a free electron?

You could, probably, but why not just use tot_charge=-1

Kind regards


On August 29, 2024 10:03:30 AM GMT+02:00, Alex Kirkpatrick <canilivehere at hotmail.co.uk> wrote:
Dear all,

Is it possible to create a pseudopotential file, or modify an existing one like hydrogen, to approximate placing a free electron in the simulation cell?
The end goal being to model its interaction with material surfaces in vacuum.

Best wishes,
Alex


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