[QE-users] mixing distances

[Aleksandra Oranskaia]

Dear Giuseppe,

Thank you a lot for your reply!
Will play with NaCl pair and different levels of theory, looks like a fun
system to understand theory better.

I do agree that the initial question is not well-defined. To limit the
topic to a semiconductor slab (for simplicity let it be symmetrical
relative to (xy) plane, i.e. no dipole is entering the vacuum above/below
the slab) and a neutral molecule: How can I be sure that an distance L
(between slab and a molecule, let it be 10 Angstrom) plane wave DFT code
sees them as two non-interacting systems?

-- 
Best wishes,
Al., phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/

-- 

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