single molecule vs periodic system

hatuey · Post by **hatuey** » Sat Aug 13, 2011 4:14 am

Hello all,

I am new to ABINIT. Until now, I just had worked with isolated molecular systems using DFT, Hartree-Fock and/or MP approximations, etc.. Now I started to study the interaction of carbon nanotubes with metal atoms/ions.

My questions are:

- Should I use periodic boundary conditions to study this king of system?
- If yes, why?
- If yes, what are the advantages of this approach over the study of an isolated system (a nanotube with a metal atom)?

Best regards,

Hatuey