6
$\begingroup$

I want to solve a Jellium-DFT like problem. Does any of the self-consistent/DFT software packages available allow to solve for the case of a Jellium configuration (no lattice)?

If not I would like to find a hand-on solution to a similar problem. I want to understand how to apply Kohn-Sham equations to a metal surface. I understand the equations but I would like to understand the ansatz and the numerical methods.

Improve this question
$\endgroup$

1 Answer 1

Reset to default
4
$\begingroup$

The GPAW density functional theory code has a jellium mode (tutorials here). There is, e.g., a JelliumSlab class, where the charge neutralizing jellium background does not extend over all space, but is confined to a slab to model jellium surfaces.

Improve this answer
$\endgroup$

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .