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 Sent from Outlook<http://aka.ms/weboutlook> ________________________________ From: users <[email protected]> on behalf of Lorenzo Paulatto <[email protected]> Sent: 29 August 2024 10:15 To: Quantum ESPRESSO users Forum <[email protected]> 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 <[email protected]> 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 Sent from Outlook<http://aka.ms/weboutlook>
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