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

Alex Kirkpatrick canilivehere at hotmail.co.uk
Thu Aug 29 10:03:30 CEST 2024


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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