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/ -- 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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