[QE-users] mixing distances

[Aleksandra Oranskaia]

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. E.g. if dos1 of system1 and dos2 of system2
(calculated separately for isolated system1 and isolated system2) ideally
overlap with the dos of system1+system2 (calculated as a whole), can I
conclude that systems are electronically decoupled?

Thank you a lot in advance.
-- 
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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