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
Dear Aleksandra
I think that your question is a bit ill-defined. There are cases where
your practical "golden rule" may be a good rule for, let us say two
neutral molecules having more or less the same ionization energy and
electron affinity (comparable HOMOs and LUMOs, roughly speaking),
Dear QE community,
Please suggest what is the "sensitivity" of PW DFT: What is the maximum
real distance where wavefunctions of the subsystems mix in a way seen by PW
DFT? What is the best way to verify it?
My experience, if objects are separated by > 7 Angstrom, their
wavefunctions do not mix.
