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/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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